Mrv0541 02231219202D          

 16 16  0  0  0  0            999 V2000
   15.4010  -12.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722  -12.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431  -14.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577  -13.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157  -11.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8301  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6866  -13.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6866  -13.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722  -15.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010  -15.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6866  -15.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577  -13.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3960

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

> <INCHI_KEY>
RZJSUWQGFCHNFS-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.831567964098728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-methylpropoxy)carbonyl]benzoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.8786088640000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0846787952199533

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9569248152260705

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
59.083700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MIBP

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3960

> <NAME>
Monoisobutyl phthalic acid

> <CAS>
30833-53-5

> <SYNONYMS>
Isobutyl hydrogen phthalate; MIBP; Mono-iso-butyl phthalate; Monoisobutyl phthalate

> <TYPES>
Organic Compound; Plasticizer; Solvent; Pesticide; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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