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

C17H26O2 — CID 10879902

IUPAC(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCC/C=C/C1=C[C@H](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+/t15-/m0/s1
InChIKeyOOSLHKAKZTXLFK-LHNRBYRGSA-N
MW262.39 g/mol
LogP4.72
Rot. Bonds10

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

(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one (PubChem CID 10879902) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
PubChem CID10879902
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
SMILESC=CCCCCCCCC/C=C/C1=C[C@H](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+/t15-/m0/s1
InChIKeyOOSLHKAKZTXLFK-LHNRBYRGSA-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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Related Compounds

(2S)-2-methyl-4-[(1E,11E)-tetradeca-1,11,13-trienyl]-2H-furan-5-one
CID 44566941
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
4-deca-1,9-dienyl-1,3-dioxolan-2-one
CID 146800638
(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
heptahexaconta-1,23,66-triene
CID 57275880
icosa-1,9,19-triene
CID 57001912
(2S)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
CID 101036422
(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2S)-4-[(E,13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]-2,5-dihydrofuran-2-yl]tridec-2-enyl]-2-methyl-2H-furan-5-one
CID 11103701
heptacosa-1,26-diene
CID 58905535

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one (CID 10879902) is (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one is C=CCCCCCCCC/C=C/C1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
The InChIKey is OOSLHKAKZTXLFK-LHNRBYRGSA-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+/t15-/m0/s1.
What are the key properties of (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one?
(2S)-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 (2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).