Mrv0541 02241218572D
14 14 0 0 0 0 999 V2000
-1.0703 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3568 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001034
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1=CC(C(C)C)=C(O)C=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-8(2)11-7-12(9(3)4)13(14)6-10(11)5/h6-9,14H,1-5H3
> <INCHI_KEY>
NNSNIMZGXLISCO-UHFFFAOYSA-N
> <FORMULA>
C13H20O
> <MOLECULAR_WEIGHT>
192.2973
> <EXACT_MASS>
192.151415262
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
23.621033040216176
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-methyl-2,4-bis(propan-2-yl)phenol
> <ALOGPS_LOGP>
4.18
> <JCHEM_LOGP>
4.673120185
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.850314941047522
> <JCHEM_PKA_STRONGEST_BASIC>
-5.197380798014618
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
61.46169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,4-diisopropyl-5-methylphenol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB001034
> <GENERIC_NAME>
2,4-Diisopropyl-5-methylphenol
$$$$