1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one

C34H50O — CID 19007965

IUPAC1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCc2ccc(C3CCC(CCCCC)CC3)c(C)c2)cc1
InChIInChI=1S/C34H50O/c1-4-6-8-9-11-13-34(35)32-23-18-29(19-24-32)14-15-30-20-25-33(27(3)26-30)31-21-16-28(17-22-31)12-10-7-5-2/h18-20,23-26,28,31H,4-17,21-22H2,1-3H3
InChIKeyOCJXFMWXMZAGNH-UHFFFAOYSA-N
MW474.77 g/mol
LogP10.18
Rot. Bonds15

About 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one

1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one (PubChem CID 19007965) has the molecular formula C34H50O and a molecular weight of 474.77 g/mol. Its IUPAC name is 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
PubChem CID19007965
Molecular FormulaC34H50O
Molecular Weight474.77 g/mol
Exact Mass474.39
IUPAC Name1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(CCc2ccc(C3CCC(CCCCC)CC3)c(C)c2)cc1
InChIInChI=1S/C34H50O/c1-4-6-8-9-11-13-34(35)32-23-18-29(19-24-32)14-15-30-20-25-33(27(3)26-30)31-21-16-28(17-22-31)12-10-7-5-2/h18-20,23-26,28,31H,4-17,21-22H2,1-3H3
InChIKeyOCJXFMWXMZAGNH-UHFFFAOYSA-N
XLogP10.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene
CID 19025182
1-(4-propylphenyl)decan-1-one
CID 65449493
3-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol
CID 142282401
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
4-(4-acetylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-butanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;4-(4-heptanoylphenyl)-3-(4-heptylcyclohexyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-hexanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-octanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-pentanoylphenyl)benzonitrile;3-(4-heptylcyclohexyl)-4-(4-propanoylphenyl)benzonitrile
CID 173400090
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
2-methyl-4-[4-(4-nonylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 19008131
3-methoxy-1-[4-[4-(3-methoxypropanoyl)-2-(4-pentylcyclohexyl)benzoyl]-3-(4-pentylcyclohexyl)phenyl]propan-1-one
CID 70473633
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one?
The IUPAC name of 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one (CID 19007965) is 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one.
What is the SMILES notation for 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one?
The canonical SMILES for 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(CCc2ccc(C3CCC(CCCCC)CC3)c(C)c2)cc1.
What is the InChIKey of 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one?
The InChIKey is OCJXFMWXMZAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O/c1-4-6-8-9-11-13-34(35)32-23-18-29(19-24-32)14-15-30-20-25-33(27(3)26-30)31-21-16-28(17-22-31)12-10-7-5-2/h18-20,23-26,28,31H,4-17,21-22H2,1-3H3.
What are the key properties of 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one?
1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one has a molecular weight of 474.77 g/mol, XLogP of 10.18, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-methyl-4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]octan-1-one is sourced from PubChem (CID 19007965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).