1-(cyclohexen-1-yl)-3-methylpentan-2-one

C12H20O — CID 116659851

IUPAC1-(cyclohexen-1-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)CC1=CCCCC1
InChIInChI=1S/C12H20O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h7,10H,3-6,8-9H2,1-2H3
InChIKeyZYGMWAXFOILXOD-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.49
Rot. Bonds4

About 1-(cyclohexen-1-yl)-3-methylpentan-2-one

1-(cyclohexen-1-yl)-3-methylpentan-2-one (PubChem CID 116659851) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-methylpentan-2-one
PubChem CID116659851
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(cyclohexen-1-yl)-3-methylpentan-2-one
SMILESCCC(C)C(=O)CC1=CCCCC1
InChIInChI=1S/C12H20O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h7,10H,3-6,8-9H2,1-2H3
InChIKeyZYGMWAXFOILXOD-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.49
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-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
1-(cyclohexen-1-yl)-5-methoxy-3-methylpentan-2-one
CID 116659751
1-(cyclohexen-1-yl)-4-methylhexan-2-one
CID 116659650
1-(cyclohepten-1-yl)-3-ethylheptan-2-one
CID 91557900
1-(cyclohexen-1-yl)-4-methylheptan-2-one
CID 116659771
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
N-(1-aminobutan-2-yl)-2-(cyclohexen-1-yl)acetamide
CID 65193722
1-(cyclohexen-1-yl)-6-methylheptan-2-one
CID 116659759
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
CID 63564809

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-methylpentan-2-one?
The IUPAC name of 1-(cyclohexen-1-yl)-3-methylpentan-2-one (CID 116659851) is 1-(cyclohexen-1-yl)-3-methylpentan-2-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-methylpentan-2-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-methylpentan-2-one is CCC(C)C(=O)CC1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-methylpentan-2-one?
The InChIKey is ZYGMWAXFOILXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-methylpentan-2-one?
1-(cyclohexen-1-yl)-3-methylpentan-2-one has a molecular weight of 180.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-methylpentan-2-one is sourced from PubChem (CID 116659851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).