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

C19H28O2 — CID 44566941

IUPAC(2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
SMILESC=C/C=C/CCCCCCCC/C=C/C1=C[C@H](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+/t17-/m0/s1
InChIKeyCKNMIUIXUQWTEQ-CFMQPCBMSA-N
MW288.43 g/mol
LogP5.28
Rot. Bonds11

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

(2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one (PubChem CID 44566941) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
PubChem CID44566941
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
SMILESC=C/C=C/CCCCCCCC/C=C/C1=C[C@H](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+/t17-/m0/s1
InChIKeyCKNMIUIXUQWTEQ-CFMQPCBMSA-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 (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one (CID 44566941) is (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one is C=C/C=C/CCCCCCCC/C=C/C1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
The InChIKey is CKNMIUIXUQWTEQ-CFMQPCBMSA-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+/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one?
(2S)-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 (2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one is sourced from PubChem (CID 44566941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).