(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one

C17H26O2 — CID 11846575

IUPAC(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one
SMILESCCCCCCCC/C=C/C=C/[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19-17/h10-15H,3-9H2,1-2H3/b11-10+,14-12+/t17-/m0/s1
InChIKeyBIFHLCVPKNRUSA-FOGCXVIFSA-N
MW262.39 g/mol
LogP4.72
Rot. Bonds9

About (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one

(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one (PubChem CID 11846575) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one
PubChem CID11846575
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one
SMILESCCCCCCCC/C=C/C=C/[C@@]1(C)C=CC(=O)O1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19-17/h10-15H,3-9H2,1-2H3/b11-10+,14-12+/t17-/m0/s1
InChIKeyBIFHLCVPKNRUSA-FOGCXVIFSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-dodeca-1,3-dienyl-5-methyl-3-methylideneoxolan-2-one
CID 20979960
(22E)-heptatetraconta-22,24-diene
CID 56629131
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(6E)-octadeca-4,6-diene
CID 173243345
5-[(E)-hexadec-14-enyl]-5-methoxyfuran-2-one
CID 14775740
2-[(1E,3E,11Z)-icosa-1,3,11-trienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101160797
(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
icosa-2,4,6-trienal
CID 54359003
(2E,4E)-dodeca-2,4-dienal
CID 5367530
nonadeca-9,11-dien-2-one
CID 76564066
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one?
The IUPAC name of (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one (CID 11846575) is (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one.
What is the SMILES notation for (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one?
The canonical SMILES for (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one is CCCCCCCC/C=C/C=C/[C@@]1(C)C=CC(=O)O1.
What is the InChIKey of (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one?
The InChIKey is BIFHLCVPKNRUSA-FOGCXVIFSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)15-13-16(18)19-17/h10-15H,3-9H2,1-2H3/b11-10+,14-12+/t17-/m0/s1.
What are the key properties of (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one?
(5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3E)-dodeca-1,3-dienyl]-5-methylfuran-2-one is sourced from PubChem (CID 11846575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).