3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

C11H14O2 — CID 175519748

IUPAC3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=CC1COC2(C)C=CC(=O)CC12
InChIInChI=1S/C11H14O2/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11/h3-5,8,10H,1,6-7H2,2H3
InChIKeyTUUCXSAXYKDJJE-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds1

About 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one

3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 175519748) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID175519748
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=CC1COC2(C)C=CC(=O)CC12
InChIInChI=1S/C11H14O2/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11/h3-5,8,10H,1,6-7H2,2H3
InChIKeyTUUCXSAXYKDJJE-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-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

ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968200
3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 123773595
7a-Methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580203
(3aS,7aR)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 23584486
(3aR,7aS)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982566
(3aS,7aR)-7a-ethyl-3a,4-dihydro-1-benzofuran-3,5-dione
CID 91982573
(2R,3aR,7aR)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 101044805
(3aS,7aS)-7a-methyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 101953821
(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 102202945
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134949684
(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966242

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 175519748) is 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=CC1COC2(C)C=CC(=O)CC12.
What is the InChIKey of 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is TUUCXSAXYKDJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-8-7-13-11(2)5-4-9(12)6-10(8)11/h3-5,8,10H,1,6-7H2,2H3.
What are the key properties of 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 175519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).