Mrv0541 02231219272D          

 17 16  0  0  0  0            999 V2000
   29.2872  -12.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7162  -11.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0016  -10.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2872  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5727  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8582  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1437  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4292  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7148  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0003  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2857  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5713  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8568  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1424  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4278  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7133  -11.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0016  -11.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002261

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)

> <INCHI_KEY>
JYZJYKOZGGEXSX-UHFFFAOYSA-N

> <FORMULA>
C14H28O3

> <MOLECULAR_WEIGHT>
244.3703

> <EXACT_MASS>
244.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.700535802333608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxytetradecanoic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.496379527

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.37379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxymyristic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002261

> <GENERIC_NAME>
2-Hydroxymyristic acid

> <SYNONYMS>
2-Hydroxy-myristic-acid; 2-Hydroxymyristate; 2-Hydroxytetradecanoate; 2-Hydroxytetradecanoic acid; a-Hydroxy-n-tetradecylate; a-Hydroxy-n-tetradecylic acid; a-Hydroxymyristate; a-Hydroxymyristic acid; alpha-Hydroxy-n-tetradecylate; alpha-Hydroxy-n-tetradecylic acid; alpha-Hydroxymyristate; alpha-Hydroxymyristic acid; dl-A-hydroxymyristate; dl-A-hydroxymyristic acid; dl-alpha-hydroxymyristate; dl-alpha-hydroxymyristic acid

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