3-buta-1,3-dienyl-7-methyl-1-benzofuran

C13H12O — CID 123923676

IUPAC3-buta-1,3-dienyl-7-methyl-1-benzofuran
SMILESC=CC=Cc1coc2c(C)cccc12
InChIInChI=1S/C13H12O/c1-3-4-7-11-9-14-13-10(2)6-5-8-12(11)13/h3-9H,1H2,2H3
InChIKeyWERUXNIVVPXDBG-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.94
Rot. Bonds2

About 3-buta-1,3-dienyl-7-methyl-1-benzofuran

3-buta-1,3-dienyl-7-methyl-1-benzofuran (PubChem CID 123923676) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-buta-1,3-dienyl-7-methyl-1-benzofuran.

Molecular Properties

Compound Name3-buta-1,3-dienyl-7-methyl-1-benzofuran
PubChem CID123923676
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name3-buta-1,3-dienyl-7-methyl-1-benzofuran
SMILESC=CC=Cc1coc2c(C)cccc12
InChIInChI=1S/C13H12O/c1-3-4-7-11-9-14-13-10(2)6-5-8-12(11)13/h3-9H,1H2,2H3
InChIKeyWERUXNIVVPXDBG-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 ≤ 500184.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-buta-1,3-dienyl-7-methyl-1-benzofuran 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

2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
CID 145283803
1-(7-methyl-1-benzofuran-3-yl)ethanone
CID 53403060
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylbenzene;1-phenylethanone
CID 143923050
ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane
CID 145053982
3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
CID 166964946
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3-propan-2-ylbenzene;ethane
CID 142171523
(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
CID 90300126
5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole
CID 170941031
3-[(E)-2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-8-methylchromen-4-one
CID 139223134
1-ethenyl-3-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
CID 67824410
7-chloro-1-benzofuran-3-carbaldehyde
CID 82408697
7-chloro-3-methyl-1-benzofuran
CID 67275578

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dienyl-7-methyl-1-benzofuran?
The IUPAC name of 3-buta-1,3-dienyl-7-methyl-1-benzofuran (CID 123923676) is 3-buta-1,3-dienyl-7-methyl-1-benzofuran.
What is the SMILES notation for 3-buta-1,3-dienyl-7-methyl-1-benzofuran?
The canonical SMILES for 3-buta-1,3-dienyl-7-methyl-1-benzofuran is C=CC=Cc1coc2c(C)cccc12.
What is the InChIKey of 3-buta-1,3-dienyl-7-methyl-1-benzofuran?
The InChIKey is WERUXNIVVPXDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-3-4-7-11-9-14-13-10(2)6-5-8-12(11)13/h3-9H,1H2,2H3.
What are the key properties of 3-buta-1,3-dienyl-7-methyl-1-benzofuran?
3-buta-1,3-dienyl-7-methyl-1-benzofuran has a molecular weight of 184.24 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 3-buta-1,3-dienyl-7-methyl-1-benzofuran is sourced from PubChem (CID 123923676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).