4-ethenyl-5-hexyl-3H-2-benzofuran-1-one

C16H20O2 — CID 11021137

IUPAC4-ethenyl-5-hexyl-3H-2-benzofuran-1-one
SMILESC=Cc1c(CCCCCC)ccc2c1COC2=O
InChIInChI=1S/C16H20O2/c1-3-5-6-7-8-12-9-10-14-15(13(12)4-2)11-18-16(14)17/h4,9-10H,2-3,5-8,11H2,1H3
InChIKeyOVSMTOQXEDUJHY-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.12
Rot. Bonds6

About 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one

4-ethenyl-5-hexyl-3H-2-benzofuran-1-one (PubChem CID 11021137) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-ethenyl-5-hexyl-3H-2-benzofuran-1-one
PubChem CID11021137
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name4-ethenyl-5-hexyl-3H-2-benzofuran-1-one
SMILESC=Cc1c(CCCCCC)ccc2c1COC2=O
InChIInChI=1S/C16H20O2/c1-3-5-6-7-8-12-9-10-14-15(13(12)4-2)11-18-16(14)17/h4,9-10H,2-3,5-8,11H2,1H3
InChIKeyOVSMTOQXEDUJHY-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethenyl-5-hexyl-3H-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

Related Compounds

1,3-didecyl-2-ethenylbenzene
CID 10572118
7-methyl-4-pentyl-3H-2-benzofuran-1-one
CID 58304350
1,2-bis(ethenyl)-3-octadecylbenzene
CID 18628258
4-prop-1-en-2-yl-5-propyl-3H-2-benzofuran-1-one
CID 10856898
1-ethenyl-2-pentylbenzene
CID 22171756
1-ethenyl-2-heptylanthracene
CID 173321573
1-ethenyl-2-hexylanthracene
CID 18927849
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
10-ethenyl-3-hexylfluoranthene
CID 102281616
3-hexyl-6-(2-phenylphenyl)phthalaldehyde
CID 154432223
4-pentyl-7-phenyl-1,3-benzodioxol-2-one
CID 140702855
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one?
The IUPAC name of 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one (CID 11021137) is 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one?
The canonical SMILES for 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one is C=Cc1c(CCCCCC)ccc2c1COC2=O.
What is the InChIKey of 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one?
The InChIKey is OVSMTOQXEDUJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-6-7-8-12-9-10-14-15(13(12)4-2)11-18-16(14)17/h4,9-10H,2-3,5-8,11H2,1H3.
What are the key properties of 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one?
4-ethenyl-5-hexyl-3H-2-benzofuran-1-one has a molecular weight of 244.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-hexyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 11021137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).