2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one

C12H20O — CID 15130498

IUPAC2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one
SMILESC=CC(C)C(=O)C1(C)CCCCC1
InChIInChI=1S/C12H20O/c1-4-10(2)11(13)12(3)8-6-5-7-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyXKTIRFLLWHQIRN-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds3

About 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one

2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one (PubChem CID 15130498) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one
PubChem CID15130498
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one
SMILESC=CC(C)C(=O)C1(C)CCCCC1
InChIInChI=1S/C12H20O/c1-4-10(2)11(13)12(3)8-6-5-7-9-12/h4,10H,1,5-9H2,2-3H3
InChIKeyXKTIRFLLWHQIRN-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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

2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
N-(3,4-dioxopentan-2-yl)-1-methylcycloicosane-1-carboxamide
CID 54048894
(E)-2-(1-methylcyclohexyl)but-2-enoic acid
CID 154963358
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705
N,1-dimethyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 128925463
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
1-(1-methylcyclopentyl)prop-2-en-1-ol
CID 115814911
(1-propan-2-ylcyclohexyl) prop-2-enoate
CID 58734584
4-methyl-1-(1-methylcyclopentyl)pentan-1-one
CID 114966745
1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
1-(1-chloroprop-2-enyl)cyclohexan-1-ol
CID 11805249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one?
The IUPAC name of 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one (CID 15130498) is 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one?
The canonical SMILES for 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one is C=CC(C)C(=O)C1(C)CCCCC1.
What is the InChIKey of 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one?
The InChIKey is XKTIRFLLWHQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-10(2)11(13)12(3)8-6-5-7-9-12/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one?
2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylcyclohexyl)but-3-en-1-one is sourced from PubChem (CID 15130498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).