4-hexadec-7-enyl-2-methyl-2H-furan-5-one

C21H36O2 — CID 163003762

IUPAC4-hexadec-7-enyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCC=CCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h10-11,18-19H,3-9,12-17H2,1-2H3
InChIKeyNNPKCOMNQNWPNS-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.51
Rot. Bonds14

About 4-hexadec-7-enyl-2-methyl-2H-furan-5-one

4-hexadec-7-enyl-2-methyl-2H-furan-5-one (PubChem CID 163003762) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 4-hexadec-7-enyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-hexadec-7-enyl-2-methyl-2H-furan-5-one
PubChem CID163003762
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name4-hexadec-7-enyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCC=CCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h10-11,18-19H,3-9,12-17H2,1-2H3
InChIKeyNNPKCOMNQNWPNS-UHFFFAOYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-hexadec-7-enyl-2-methyl-2H-furan-5-one?
The IUPAC name of 4-hexadec-7-enyl-2-methyl-2H-furan-5-one (CID 163003762) is 4-hexadec-7-enyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-hexadec-7-enyl-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-hexadec-7-enyl-2-methyl-2H-furan-5-one is CCCCCCCCC=CCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-hexadec-7-enyl-2-methyl-2H-furan-5-one?
The InChIKey is NNPKCOMNQNWPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h10-11,18-19H,3-9,12-17H2,1-2H3.
What are the key properties of 4-hexadec-7-enyl-2-methyl-2H-furan-5-one?
4-hexadec-7-enyl-2-methyl-2H-furan-5-one has a molecular weight of 320.52 g/mol, XLogP of 6.51, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadec-7-enyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 163003762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).