1-cyclohexyl-4-methyl-3-phenylhexan-2-one

C19H28O — CID 114967641

IUPAC1-cyclohexyl-4-methyl-3-phenylhexan-2-one
SMILESCCC(C)C(C(=O)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C19H28O/c1-3-15(2)19(17-12-8-5-9-13-17)18(20)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,19H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyHEFLADIXOXJCKJ-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.36
Rot. Bonds6

About 1-cyclohexyl-4-methyl-3-phenylhexan-2-one

1-cyclohexyl-4-methyl-3-phenylhexan-2-one (PubChem CID 114967641) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 1-cyclohexyl-4-methyl-3-phenylhexan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-methyl-3-phenylhexan-2-one
PubChem CID114967641
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name1-cyclohexyl-4-methyl-3-phenylhexan-2-one
SMILESCCC(C)C(C(=O)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C19H28O/c1-3-15(2)19(17-12-8-5-9-13-17)18(20)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,19H,3-4,6-7,10-11,14H2,1-2H3
InChIKeyHEFLADIXOXJCKJ-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383
N-[(1S,2S)-2-hydroxycyclohexyl]-3-methyl-2-phenylpentanamide
CID 104957118
N-(2-chlorocyclohexyl)-3-methyl-2-phenylpentanamide
CID 114301195
1-chloro-3-cyclobutyl-1-phenylpropan-2-one
CID 103164090
3,7-dimethyl-4-phenyldecan-5-one
CID 114968742
N-cyclobutyl-N-(2-hydroxyethyl)-3-methyl-2-phenylpentanamide
CID 102867408
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-[1-(3-methyl-2-phenylpentanoyl)azetidin-3-yl]acetic acid
CID 64604181
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
1-cyclohexyl-3-ethylpentan-2-one
CID 114967631
3-methyl-2-phenyl-N-(2-pyrrolidin-2-ylethyl)pentanamide
CID 114793980
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methyl-3-phenylhexan-2-one?
The IUPAC name of 1-cyclohexyl-4-methyl-3-phenylhexan-2-one (CID 114967641) is 1-cyclohexyl-4-methyl-3-phenylhexan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-methyl-3-phenylhexan-2-one?
The canonical SMILES for 1-cyclohexyl-4-methyl-3-phenylhexan-2-one is CCC(C)C(C(=O)CC1CCCCC1)c1ccccc1.
What is the InChIKey of 1-cyclohexyl-4-methyl-3-phenylhexan-2-one?
The InChIKey is HEFLADIXOXJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-3-15(2)19(17-12-8-5-9-13-17)18(20)14-16-10-6-4-7-11-16/h5,8-9,12-13,15-16,19H,3-4,6-7,10-11,14H2,1-2H3.
What are the key properties of 1-cyclohexyl-4-methyl-3-phenylhexan-2-one?
1-cyclohexyl-4-methyl-3-phenylhexan-2-one has a molecular weight of 272.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methyl-3-phenylhexan-2-one is sourced from PubChem (CID 114967641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).