Mrv1652303201818252D          

 19 18  0  0  0  0            999 V2000
 9996.1095 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8241 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5390 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2537 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9683 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6838 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3972 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1128 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8262 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5417 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2572 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9707 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6861 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3948 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6801 9998.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.9652 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2506 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9652 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6801 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025060

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

> <INCHI_KEY>
JGHSBPIZNUXPLA-OAHLLOKOSA-N

> <FORMULA>
C16H32O3

> <MOLECULAR_WEIGHT>
272.429

> <EXACT_MASS>
272.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12628403238959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxyhexadecanoic acid

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.385516856999999

> <ALOGPS_LOGS>
-4.85

> <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>
78.57579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxyhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2-Hydroxyhexadecanoic acid

> <CAS>
16452-51-0

$$$$