3-decyl-3-methyl-2-benzofuran-1-one

C19H28O2 — CID 139663911

IUPAC3-decyl-3-methyl-2-benzofuran-1-one
SMILESCCCCCCCCCCC1(C)OC(=O)c2ccccc21
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-12-15-19(2)17-14-11-10-13-16(17)18(20)21-19/h10-11,13-14H,3-9,12,15H2,1-2H3
InChIKeyCLKWVPXHXQNNEV-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.60
Rot. Bonds9

About 3-decyl-3-methyl-2-benzofuran-1-one

3-decyl-3-methyl-2-benzofuran-1-one (PubChem CID 139663911) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-decyl-3-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-decyl-3-methyl-2-benzofuran-1-one
PubChem CID139663911
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-decyl-3-methyl-2-benzofuran-1-one
SMILESCCCCCCCCCCC1(C)OC(=O)c2ccccc21
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-12-15-19(2)17-14-11-10-13-16(17)18(20)21-19/h10-11,13-14H,3-9,12,15H2,1-2H3
InChIKeyCLKWVPXHXQNNEV-UHFFFAOYSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-decyl-3-methyl-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-decyl-3-methyl-2-benzofuran-1-one?
The IUPAC name of 3-decyl-3-methyl-2-benzofuran-1-one (CID 139663911) is 3-decyl-3-methyl-2-benzofuran-1-one.
What is the SMILES notation for 3-decyl-3-methyl-2-benzofuran-1-one?
The canonical SMILES for 3-decyl-3-methyl-2-benzofuran-1-one is CCCCCCCCCCC1(C)OC(=O)c2ccccc21.
What is the InChIKey of 3-decyl-3-methyl-2-benzofuran-1-one?
The InChIKey is CLKWVPXHXQNNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-12-15-19(2)17-14-11-10-13-16(17)18(20)21-19/h10-11,13-14H,3-9,12,15H2,1-2H3.
What are the key properties of 3-decyl-3-methyl-2-benzofuran-1-one?
3-decyl-3-methyl-2-benzofuran-1-one has a molecular weight of 288.43 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-3-methyl-2-benzofuran-1-one is sourced from PubChem (CID 139663911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).