5-hexadecyl-5-methoxyfuran-2-one

C21H38O3 — CID 14775739

IUPAC5-hexadecyl-5-methoxyfuran-2-one
SMILESCCCCCCCCCCCCCCCCC1(OC)C=CC(=O)O1
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23-2)19-17-20(22)24-21/h17,19H,3-16,18H2,1-2H3
InChIKeyDZJMBBYAIJDANB-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.31
Rot. Bonds16

About 5-hexadecyl-5-methoxyfuran-2-one

5-hexadecyl-5-methoxyfuran-2-one (PubChem CID 14775739) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 5-hexadecyl-5-methoxyfuran-2-one.

Molecular Properties

Compound Name5-hexadecyl-5-methoxyfuran-2-one
PubChem CID14775739
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name5-hexadecyl-5-methoxyfuran-2-one
SMILESCCCCCCCCCCCCCCCCC1(OC)C=CC(=O)O1
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23-2)19-17-20(22)24-21/h17,19H,3-16,18H2,1-2H3
InChIKeyDZJMBBYAIJDANB-UHFFFAOYSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hexadecyl-5-methoxyfuran-2-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 5-hexadecyl-5-methoxyfuran-2-one?
The IUPAC name of 5-hexadecyl-5-methoxyfuran-2-one (CID 14775739) is 5-hexadecyl-5-methoxyfuran-2-one.
What is the SMILES notation for 5-hexadecyl-5-methoxyfuran-2-one?
The canonical SMILES for 5-hexadecyl-5-methoxyfuran-2-one is CCCCCCCCCCCCCCCCC1(OC)C=CC(=O)O1.
What is the InChIKey of 5-hexadecyl-5-methoxyfuran-2-one?
The InChIKey is DZJMBBYAIJDANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23-2)19-17-20(22)24-21/h17,19H,3-16,18H2,1-2H3.
What are the key properties of 5-hexadecyl-5-methoxyfuran-2-one?
5-hexadecyl-5-methoxyfuran-2-one has a molecular weight of 338.53 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-5-methoxyfuran-2-one is sourced from PubChem (CID 14775739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).