3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal

C14H18O2 — CID 117311166

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H18O2/c1-10(6-7-15)11-4-5-13-12(8-11)9-14(2,3)16-13/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyXJWSDTRCPDPUSH-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.09
Rot. Bonds3

About 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal

3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal (PubChem CID 117311166) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
PubChem CID117311166
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal
SMILESCC(CC=O)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H18O2/c1-10(6-7-15)11-4-5-13-12(8-11)9-14(2,3)16-13/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyXJWSDTRCPDPUSH-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal 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

5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
CID 117373816
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
CID 55061822
5-(1-bromo-2-ethylbutyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447709
5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
CID 114876169
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 62325970
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
CID 62324698
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
CID 63504906
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)butanoic acid
CID 117097127
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanol
CID 62325437

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal (CID 117311166) is 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal is CC(CC=O)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal?
The InChIKey is XJWSDTRCPDPUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(6-7-15)11-4-5-13-12(8-11)9-14(2,3)16-13/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal?
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal has a molecular weight of 218.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanal is sourced from PubChem (CID 117311166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).