2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one

C19H28O2 — CID 10266137

IUPAC2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
SMILESC=C/C=C/CCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h3-5,14-17H,1,6-13H2,2H3/b5-4+,15-14+
InChIKeyCKNMIUIXUQWTEQ-URUWMMMNSA-N
MW288.43 g/mol
LogP5.28
Rot. Bonds11

About 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one

2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one (PubChem CID 10266137) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
PubChem CID10266137
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
SMILESC=C/C=C/CCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h3-5,14-17H,1,6-13H2,2H3/b5-4+,15-14+
InChIKeyCKNMIUIXUQWTEQ-URUWMMMNSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one (CID 10266137) is 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one is C=C/C=C/CCCCCCCC/C=C/C1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The InChIKey is CKNMIUIXUQWTEQ-URUWMMMNSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h3-5,14-17H,1,6-13H2,2H3/b5-4+,15-14+.
What are the key properties of 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one has a molecular weight of 288.43 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one is sourced from PubChem (CID 10266137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).