1-(3-methylbut-2-enyl)-2-benzofuran

C13H14O — CID 174917963

IUPAC1-(3-methylbut-2-enyl)-2-benzofuran
SMILESCC(C)=CCc1occ2ccccc12
InChIInChI=1S/C13H14O/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-14-13/h3-7,9H,8H2,1-2H3
InChIKeyLGNVRFVUUNTCMP-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.94
Rot. Bonds2

About 1-(3-methylbut-2-enyl)-2-benzofuran

1-(3-methylbut-2-enyl)-2-benzofuran (PubChem CID 174917963) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)-2-benzofuran.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)-2-benzofuran
PubChem CID174917963
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name1-(3-methylbut-2-enyl)-2-benzofuran
SMILESCC(C)=CCc1occ2ccccc12
InChIInChI=1S/C13H14O/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-14-13/h3-7,9H,8H2,1-2H3
InChIKeyLGNVRFVUUNTCMP-UHFFFAOYSA-N
XLogP3.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-methylbut-2-enyl)-2-benzofuran 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 1-(3-methylbut-2-enyl)-2-benzofuran?
The IUPAC name of 1-(3-methylbut-2-enyl)-2-benzofuran (CID 174917963) is 1-(3-methylbut-2-enyl)-2-benzofuran.
What is the SMILES notation for 1-(3-methylbut-2-enyl)-2-benzofuran?
The canonical SMILES for 1-(3-methylbut-2-enyl)-2-benzofuran is CC(C)=CCc1occ2ccccc12.
What is the InChIKey of 1-(3-methylbut-2-enyl)-2-benzofuran?
The InChIKey is LGNVRFVUUNTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-14-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)-2-benzofuran?
1-(3-methylbut-2-enyl)-2-benzofuran has a molecular weight of 186.25 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)-2-benzofuran is sourced from PubChem (CID 174917963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).