3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one

C12H18O — CID 103451253

IUPAC3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1=CCC(C)CC1
InChIInChI=1S/C12H18O/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h6,10H,1,4-5,7-8H2,2-3H3
InChIKeyFWLATPGZPCYJKW-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds3

About 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one

3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one (PubChem CID 103451253) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one
PubChem CID103451253
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1=CCC(C)CC1
InChIInChI=1S/C12H18O/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h6,10H,1,4-5,7-8H2,2-3H3
InChIKeyFWLATPGZPCYJKW-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.27
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-1-(4-methylcyclohexen-1-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one (CID 103451253) is 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one is C=C(C)CC(=O)C1=CCC(C)CC1.
What is the InChIKey of 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one?
The InChIKey is FWLATPGZPCYJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)8-12(13)11-6-4-10(3)5-7-11/h6,10H,1,4-5,7-8H2,2-3H3.
What are the key properties of 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one?
3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylcyclohexen-1-yl)but-3-en-1-one is sourced from PubChem (CID 103451253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).