3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one

C11H14O2 — CID 135033225

IUPAC3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC(C)=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-6H2,1-2H3
InChIKeyAAMPDPLRDXDSLZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.71
Rot. Bonds

About 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one

3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 135033225) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID135033225
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC(C)=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-6H2,1-2H3
InChIKeyAAMPDPLRDXDSLZ-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 135033225) is 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one is CC(C)=C1OC(=O)C2=C1CCCC2.
What is the InChIKey of 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is AAMPDPLRDXDSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10/h3-6H2,1-2H3.
What are the key properties of 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one?
3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 135033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).