Mrv1652306031608072D
21 21 0 0 0 0 999 V2000
-2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
12 8 1 0 0 0 0
12 10 2 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
15 9 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 13 1 0 0 0 0
18 4 1 0 0 0 0
18 5 1 0 0 0 0
18 6 1 0 0 0 0
18 14 1 0 0 0 0
19 15 2 0 0 0 0
20 16 1 0 0 0 0
21 7 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM013262
> <DATABASE_NAME>
chemdb
> <SMILES>
COC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
> <INCHI_KEY>
PXMJCECEFTYEKE-UHFFFAOYSA-N
> <FORMULA>
C18H28O3
> <MOLECULAR_WEIGHT>
292.419
> <EXACT_MASS>
292.203844762
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
34.69360784053196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
4.988004046000001
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754006866459623
> <JCHEM_PKA_STRONGEST_BASIC>
-5.081788510038604
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
86.04839999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
> <JCHEM_VEBER_RULE>
0
> <NAME>
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester
> <CAS>
6386-38-5
> <SYNONYMS>
methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate; Metilox
$$$$