5-methyl-2-(4-pentylphenyl)cyclohexan-1-one

C18H26O — CID 23041298

IUPAC5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
SMILESCCCCCc1ccc(C2CCC(C)CC2=O)cc1
InChIInChI=1S/C18H26O/c1-3-4-5-6-15-8-10-16(11-9-15)17-12-7-14(2)13-18(17)19/h8-11,14,17H,3-7,12-13H2,1-2H3
InChIKeyZGWITPXNIYHQSQ-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.89
Rot. Bonds5

About 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one

5-methyl-2-(4-pentylphenyl)cyclohexan-1-one (PubChem CID 23041298) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
PubChem CID23041298
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
SMILESCCCCCc1ccc(C2CCC(C)CC2=O)cc1
InChIInChI=1S/C18H26O/c1-3-4-5-6-15-8-10-16(11-9-15)17-12-7-14(2)13-18(17)19/h8-11,14,17H,3-7,12-13H2,1-2H3
InChIKeyZGWITPXNIYHQSQ-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.89
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

5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574
5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-4-pentylbenzene
CID 59931186
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one?
The IUPAC name of 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one (CID 23041298) is 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one is CCCCCc1ccc(C2CCC(C)CC2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one?
The InChIKey is ZGWITPXNIYHQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-4-5-6-15-8-10-16(11-9-15)17-12-7-14(2)13-18(17)19/h8-11,14,17H,3-7,12-13H2,1-2H3.
What are the key properties of 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one?
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one has a molecular weight of 258.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-pentylphenyl)cyclohexan-1-one is sourced from PubChem (CID 23041298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).