3,7-Dimethyl-octan-1,8-dioic acid
  Mrv2104 06072104272D          

 14 13  0  0  0  0            999 V2000
   13.0530   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6255   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7704   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4841   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1944   -8.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1978   -9.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9153   -8.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6289   -9.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4841   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9163   -8.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072  -10.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3397   -9.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000936

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
YXTSFTNUPXGYDZ-UHFFFAOYNA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.992567910317554

> <JCHEM_AVERAGE_POLARIZABILITY>
21.70121818416576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloctanedioic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.2097970673333327

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.022609501468375

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.290095199568978

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
51.064099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloctanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$