3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one

C13H22O — CID 10512036

IUPAC3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one
SMILESCC(C)=CCCC1(C)CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-11(2)6-4-8-13(3)9-5-7-12(14)10-13/h6H,4-5,7-10H2,1-3H3
InChIKeyXQBKPFBGVPNIJM-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds3

About 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one

3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one (PubChem CID 10512036) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one
PubChem CID10512036
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one
SMILESCC(C)=CCCC1(C)CCCC(=O)C1
InChIInChI=1S/C13H22O/c1-11(2)6-4-8-13(3)9-5-7-12(14)10-13/h6H,4-5,7-10H2,1-3H3
InChIKeyXQBKPFBGVPNIJM-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one?
The IUPAC name of 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one (CID 10512036) is 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one.
What is the SMILES notation for 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one?
The canonical SMILES for 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one is CC(C)=CCCC1(C)CCCC(=O)C1.
What is the InChIKey of 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one?
The InChIKey is XQBKPFBGVPNIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(2)6-4-8-13(3)9-5-7-12(14)10-13/h6H,4-5,7-10H2,1-3H3.
What are the key properties of 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one?
3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylpent-3-enyl)cyclohexan-1-one is sourced from PubChem (CID 10512036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).