5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one

C21H36O3 — CID 14775740

IUPAC5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one
SMILESC/C=C/CCCCCCCCCCCCCC1(OC)C=CC(=O)O1
InChIInChI=1S/C21H36O3/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/h3-4,17,19H,5-16,18H2,1-2H3/b4-3+
InChIKeyPIYYSSQIVZPOSN-ONEGZZNKSA-N
MW336.52 g/mol
LogP6.09
Rot. Bonds15

About 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one

5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one (PubChem CID 14775740) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one
PubChem CID14775740
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one
SMILESC/C=C/CCCCCCCCCCCCCC1(OC)C=CC(=O)O1
InChIInChI=1S/C21H36O3/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/h3-4,17,19H,5-16,18H2,1-2H3/b4-3+
InChIKeyPIYYSSQIVZPOSN-ONEGZZNKSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one?
The IUPAC name of 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one (CID 14775740) is 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one.
What is the SMILES notation for 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one?
The canonical SMILES for 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one is C/C=C/CCCCCCCCCCCCCC1(OC)C=CC(=O)O1.
What is the InChIKey of 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one?
The InChIKey is PIYYSSQIVZPOSN-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H36O3/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/h3-4,17,19H,5-16,18H2,1-2H3/b4-3+.
What are the key properties of 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one?
5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one has a molecular weight of 336.52 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one is sourced from PubChem (CID 14775740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).