96120
  Mrv0541 02241223112D          

 10  9  0  0  1  0            999 V2000
    3.7935   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01403

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCC(O)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3

> <INCHI_KEY>
MQGTZMCASHTGBJ-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.1843

> <EXACT_MASS>
146.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18566930675609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-hydroxypentanoate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.9979635526666663

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70764168196835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8014775283070437

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
37.4825

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01403

> <GENERIC_NAME>
Ethyl 2-hydroxypentanoate

> <SYNONYMS>
2-hydroxyvalerate; alpha hydroxy valerate; alpha-hydroxy-n-valerate; alpha-hydroxyvalerate; dl-Ethyl-alpha-hydroxy valerate; Ethyl 2-hydroxyvalerate; Pentanoic acid, 2-hydroxy-, ethyl ester

$$$$