4-methylhex-1-en-3-one

C7H12O — CID 15724302

IUPAC4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h5-6H,2,4H2,1,3H3
InChIKeyPVBVVELBGISLBX-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds3

About 4-methylhex-1-en-3-one

4-methylhex-1-en-3-one (PubChem CID 15724302) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-methylhex-1-en-3-one
PubChem CID15724302
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h5-6H,2,4H2,1,3H3
InChIKeyPVBVVELBGISLBX-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methylhex-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylnon-1-en-3-one
CID 24974485
5-(ethylamino)-4-methylpent-1-en-3-one
CID 116565247
4-methylhept-1-ene-3,5-dione
CID 12712038
3-ethyl-8-methyldec-5-ene-4,7-dione
CID 173493765
(E)-3-methyloct-5-en-4-one
CID 14440741
4-methyl-5-pyrrolidin-1-ylpent-1-en-3-one
CID 90939236
N-(5-methyl-4-oxoheptyl)prop-2-enamide
CID 159101559
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(E)-1-(dimethylamino)-4-methylhex-1-en-3-one
CID 130511571
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
(2E)-2-butan-2-ylpenta-2,4-dienoic acid
CID 129274160

Frequently Asked Questions

What is the IUPAC name of 4-methylhex-1-en-3-one?
The IUPAC name of 4-methylhex-1-en-3-one (CID 15724302) is 4-methylhex-1-en-3-one.
What is the SMILES notation for 4-methylhex-1-en-3-one?
The canonical SMILES for 4-methylhex-1-en-3-one is C=CC(=O)C(C)CC.
What is the InChIKey of 4-methylhex-1-en-3-one?
The InChIKey is PVBVVELBGISLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h5-6H,2,4H2,1,3H3.
What are the key properties of 4-methylhex-1-en-3-one?
4-methylhex-1-en-3-one has a molecular weight of 112.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-1-en-3-one is sourced from PubChem (CID 15724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).