1-(cyclohexen-1-yl)-4-methylhexan-2-one

C13H22O — CID 116659650

IUPAC1-(cyclohexen-1-yl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)CC1=CCCCC1
InChIInChI=1S/C13H22O/c1-3-11(2)9-13(14)10-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3
InChIKeyAGQBPSWCBFXCFK-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds5

About 1-(cyclohexen-1-yl)-4-methylhexan-2-one

1-(cyclohexen-1-yl)-4-methylhexan-2-one (PubChem CID 116659650) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-4-methylhexan-2-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-4-methylhexan-2-one
PubChem CID116659650
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(cyclohexen-1-yl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)CC1=CCCCC1
InChIInChI=1S/C13H22O/c1-3-11(2)9-13(14)10-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3
InChIKeyAGQBPSWCBFXCFK-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)-4-methylheptan-2-one
CID 116659771
1-(cyclohexen-1-yl)-3-methylpentan-2-one
CID 116659851
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
1-(cyclohexen-1-yl)-3-methylpentan-1-one
CID 114874040
1-(cyclohexen-1-yl)-6-methylheptan-2-one
CID 116659759
1-(cyclohexen-1-yl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 116659647
1-(cyclohexen-1-yl)-3-cyclopropylpropan-2-one
CID 116659708
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
1-(cyclohepten-1-yl)-3-ethylheptan-2-one
CID 91557900
N-(1-aminobutan-2-yl)-2-(cyclohexen-1-yl)acetamide
CID 65193722

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-4-methylhexan-2-one?
The IUPAC name of 1-(cyclohexen-1-yl)-4-methylhexan-2-one (CID 116659650) is 1-(cyclohexen-1-yl)-4-methylhexan-2-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-4-methylhexan-2-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-4-methylhexan-2-one is CCC(C)CC(=O)CC1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-4-methylhexan-2-one?
The InChIKey is AGQBPSWCBFXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-11(2)9-13(14)10-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-4-methylhexan-2-one?
1-(cyclohexen-1-yl)-4-methylhexan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-4-methylhexan-2-one is sourced from PubChem (CID 116659650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).