4-but-3-enyl-3-methylcyclohexan-1-one

C11H18O — CID 12571440

IUPAC4-but-3-enyl-3-methylcyclohexan-1-one
SMILESC=CCCC1CCC(=O)CC1C
InChIInChI=1S/C11H18O/c1-3-4-5-10-6-7-11(12)8-9(10)2/h3,9-10H,1,4-8H2,2H3
InChIKeyMEJKGYDKPZIUQK-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds3

About 4-but-3-enyl-3-methylcyclohexan-1-one

4-but-3-enyl-3-methylcyclohexan-1-one (PubChem CID 12571440) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 4-but-3-enyl-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name4-but-3-enyl-3-methylcyclohexan-1-one
PubChem CID12571440
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name4-but-3-enyl-3-methylcyclohexan-1-one
SMILESC=CCCC1CCC(=O)CC1C
InChIInChI=1S/C11H18O/c1-3-4-5-10-6-7-11(12)8-9(10)2/h3,9-10H,1,4-8H2,2H3
InChIKeyMEJKGYDKPZIUQK-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
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

3-but-3-enylcyclopentan-1-one
CID 13045271
4-but-3-enylcyclohexan-1-one
CID 130029411
(3S)-3-hex-5-enylcyclopentan-1-one
CID 11159527
4-but-3-enyl-3-methylcyclohexan-1-ol
CID 22909858
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
1-[4-(4-but-3-enyl-3-methylcyclohexyl)phenyl]ethanone
CID 89325812
trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
CID 86338735
(5R,6S)-6-ethenyl-5-ethylpiperidin-2-one
CID 131124388
methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
CID 101274394
3-hept-6-enylcyclohexan-1-one
CID 107010436
3-cyclobutyl-4-propylcyclohexan-1-one
CID 165496459
2-prop-2-enyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
CID 70630753

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-3-methylcyclohexan-1-one?
The IUPAC name of 4-but-3-enyl-3-methylcyclohexan-1-one (CID 12571440) is 4-but-3-enyl-3-methylcyclohexan-1-one.
What is the SMILES notation for 4-but-3-enyl-3-methylcyclohexan-1-one?
The canonical SMILES for 4-but-3-enyl-3-methylcyclohexan-1-one is C=CCCC1CCC(=O)CC1C.
What is the InChIKey of 4-but-3-enyl-3-methylcyclohexan-1-one?
The InChIKey is MEJKGYDKPZIUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-4-5-10-6-7-11(12)8-9(10)2/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 4-but-3-enyl-3-methylcyclohexan-1-one?
4-but-3-enyl-3-methylcyclohexan-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-3-methylcyclohexan-1-one is sourced from PubChem (CID 12571440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).