4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one

C17H26O2 — CID 14524507

IUPAC4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,12-15H,1,4-11H2,2H3/b13-12+
InChIKeyOOSLHKAKZTXLFK-OUKQBFOZSA-N
MW262.39 g/mol
LogP4.72
Rot. Bonds10

About 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one

4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one (PubChem CID 14524507) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
PubChem CID14524507
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,12-15H,1,4-11H2,2H3/b13-12+
InChIKeyOOSLHKAKZTXLFK-OUKQBFOZSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.72
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-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one (CID 14524507) is 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one is C=CCCCCCCCC/C=C/C1=CC(C)OC1=O.
What is the InChIKey of 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The InChIKey is OOSLHKAKZTXLFK-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,12-15H,1,4-11H2,2H3/b13-12+.
What are the key properties of 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one has a molecular weight of 262.39 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 14524507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).