1-cyclohexylidenepropan-2-one

C9H14O — CID 13406

IUPAC1-cyclohexylidenepropan-2-one
SMILESCC(=O)C=C1CCCCC1
InChIInChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h7H,2-6H2,1H3
InChIKeyKVSOBMXTKPYCSG-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.47
Rot. Bonds1

About 1-cyclohexylidenepropan-2-one

1-cyclohexylidenepropan-2-one (PubChem CID 13406) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-cyclohexylidenepropan-2-one.

Molecular Properties

Compound Name1-cyclohexylidenepropan-2-one
PubChem CID13406
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-cyclohexylidenepropan-2-one
SMILESCC(=O)C=C1CCCCC1
InChIInChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h7H,2-6H2,1H3
InChIKeyKVSOBMXTKPYCSG-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Phorone
CID 10438
Piperitenone
CID 381152
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
CID 70291
4,8-Dimethyl-3,7-nonadien-2-one
CID 6536892
2,6-Dimethyl-1,4-benzoquinone
CID 68241
2-Pentylidenecyclohexan-1-one
CID 117600
Plastoquinone-1
CID 10219885
4,8-Dimethyl-3,7-nonadien-2-one, (3Z)-
CID 5365888
2-Hepten-4-one, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, (6Z)-
CID 91698329
4-Methyl-3-hepten-2-one
CID 5363707
5-Methylhept-4-en-3-one
CID 5364923
2-Methyl-6-(3-methyl-2-butenyl)benzo-1,4-quinone
CID 6480938

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylidenepropan-2-one?
The IUPAC name of 1-cyclohexylidenepropan-2-one (CID 13406) is 1-cyclohexylidenepropan-2-one.
What is the SMILES notation for 1-cyclohexylidenepropan-2-one?
The canonical SMILES for 1-cyclohexylidenepropan-2-one is CC(=O)C=C1CCCCC1.
What is the InChIKey of 1-cyclohexylidenepropan-2-one?
The InChIKey is KVSOBMXTKPYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-8(10)7-9-5-3-2-4-6-9/h7H,2-6H2,1H3.
What are the key properties of 1-cyclohexylidenepropan-2-one?
1-cyclohexylidenepropan-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidenepropan-2-one is sourced from PubChem (CID 13406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).