Mrv1572003071620012D          

 20 20  0  0  0  0            999 V2000
   -2.8267    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -0.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010928

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3

> <INCHI_KEY>
WYWZRNAHINYAEF-UHFFFAOYSA-N

> <FORMULA>
C17H27NO2

> <MOLECULAR_WEIGHT>
277.408

> <EXACT_MASS>
277.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73097748413508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl 4-(dimethylamino)benzoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.107344474666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9035016207766975

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
84.6601

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
padimate O

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester

> <CAS>
21245-02-3

> <SYNONYMS>
2-Ethylhexyl 4-(dimethylamino)benzoate; 2-ethylhexyl 4-(dimethylamino)benzoate; 2-Ethylhexyl 4-(dimethylamino)benzoate (Octyl Dimethyl PABA); Padimate O

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