3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one

C11H16O3 — CID 144542710

IUPAC3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one
SMILESC=C(C)C(=O)C(CC)C1CCOC1=O
InChIInChI=1S/C11H16O3/c1-4-8(10(12)7(2)3)9-5-6-14-11(9)13/h8-9H,2,4-6H2,1,3H3
InChIKeyVXUPFCQBQRVWBP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds4

About 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one

3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one (PubChem CID 144542710) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one
PubChem CID144542710
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one
SMILESC=C(C)C(=O)C(CC)C1CCOC1=O
InChIInChI=1S/C11H16O3/c1-4-8(10(12)7(2)3)9-5-6-14-11(9)13/h8-9H,2,4-6H2,1,3H3
InChIKeyVXUPFCQBQRVWBP-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-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

dl-Isosarkomycin ethyl ester
CID 24837233
2-Isopropenyl-5-methyl-4-oxo-hex-5-enyl acetate
CID 6429154
Ethyl 2-methylidene-3-oxocyclohexane-1-carboxylate
CID 11819682
Ethyl 2-methylidene-3-oxocyclopentane-1-carboxylate
CID 14564229
3-(2-Methylprop-2-enyl)-oxacycloundecane-2,5-dione
CID 85754914
Methyl 2-(2-methylprop-2-enoyl)cyclopentane-1-carboxylate
CID 12940408
(2-Methylidene-3-oxocyclopentyl)methyl acetate
CID 22466994
4-(2-Methylprop-2-enoyl)oxolan-2-one
CID 22492736
Ethyl 3,6-dimethyl-5-oxohept-6-enoate
CID 59104847
3-(3-Methyl-2-oxobut-3-enyl)oxolan-2-one
CID 59148752
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
3-(4-Methyl-3-oxopent-4-enyl)oxolan-2-one
CID 89984263

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one?
The IUPAC name of 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one (CID 144542710) is 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one.
What is the SMILES notation for 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one?
The canonical SMILES for 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one is C=C(C)C(=O)C(CC)C1CCOC1=O.
What is the InChIKey of 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one?
The InChIKey is VXUPFCQBQRVWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-8(10(12)7(2)3)9-5-6-14-11(9)13/h8-9H,2,4-6H2,1,3H3.
What are the key properties of 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one?
3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxohex-5-en-3-yl)oxolan-2-one is sourced from PubChem (CID 144542710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).