1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone

C18H26O2 — CID 557979

IUPAC1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone
SMILESCCCC(O)C1(C(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H26O2/c1-2-9-16(19)18(12-7-4-8-13-18)17(20)14-15-10-5-3-6-11-15/h3,5-6,10-11,16,19H,2,4,7-9,12-14H2,1H3
InChIKeyXQRUARLZXBIMMW-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.91
Rot. Bonds6

About 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone

1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone (PubChem CID 557979) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone
PubChem CID557979
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone
SMILESCCCC(O)C1(C(=O)Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H26O2/c1-2-9-16(19)18(12-7-4-8-13-18)17(20)14-15-10-5-3-6-11-15/h3,5-6,10-11,16,19H,2,4,7-9,12-14H2,1H3
InChIKeyXQRUARLZXBIMMW-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydroyashabushiketol
CID 10265808
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
5-Biphenyl-4-yl-3-hydroxy-pentanoic acid
CID 11391583
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
1,13-Dihydroxy-2,2,12-trimethyl-12-phenyltridecan-7-one
CID 11462198
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
3-Hydroxy-1-phenylbutan-1-one
CID 10749540
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
(2R,4R,5S)-4-hydroxy-5-methoxy-2-(1-phenylprop-2-enyl)cyclohexan-1-one
CID 11425454
(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one
CID 11470965
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone?
The IUPAC name of 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone (CID 557979) is 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone.
What is the SMILES notation for 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone?
The canonical SMILES for 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone is CCCC(O)C1(C(=O)Cc2ccccc2)CCCCC1.
What is the InChIKey of 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone?
The InChIKey is XQRUARLZXBIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-9-16(19)18(12-7-4-8-13-18)17(20)14-15-10-5-3-6-11-15/h3,5-6,10-11,16,19H,2,4,7-9,12-14H2,1H3.
What are the key properties of 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone?
1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone has a molecular weight of 274.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-hydroxybutyl)cyclohexyl]-2-phenylethanone is sourced from PubChem (CID 557979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).