Mrv0541 02231219192D          

 12 11  0  0  0  0            999 V2000
   20.0329   -4.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0317   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1751   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6041   -4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4607   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8895   -5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3185   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461   -4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002023

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-2-6(8(11)12)4-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)

> <INCHI_KEY>
FANBESOFXBDQSH-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.1944

> <EXACT_MASS>
174.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.92498424545829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexanedioic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.4782093060000001

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.879161784799273

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125638757050285

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
41.914500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyladipic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002023

> <GENERIC_NAME>
Ethyladipic acid

> <SYNONYMS>
2-Ethyladipate; 2-Ethyladipic acid; Ethyladipate

$$$$