(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one

C13H16O2 — CID 102389980

IUPAC(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C=C/C)C1=O
InChIInChI=1S/C13H16O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-12H,2,10H2,1H3/b5-3+,8-7+,9-6+/t11-,12-/m0/s1
InChIKeyNGMIHQBSCHUZEA-HFMUFMLUSA-N
MW204.27 g/mol
LogP2.44
Rot. Bonds4

About (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one

(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one (PubChem CID 102389980) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one.

Molecular Properties

Compound Name(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one
PubChem CID102389980
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one
SMILESC=C/C=C/[C@@H]1OC[C@H](/C=C/C=C/C)C1=O
InChIInChI=1S/C13H16O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-12H,2,10H2,1H3/b5-3+,8-7+,9-6+/t11-,12-/m0/s1
InChIKeyNGMIHQBSCHUZEA-HFMUFMLUSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trienylfuranone A
CID 132571657
Trienylfuranone B
CID 132571659
3a,7a-Dihydro-1-benzofuran-3-one
CID 57276931
(4R)-4-[(1R,4S)-4-methylcyclopent-2-en-1-yl]oxyoxolan-3-one
CID 90250344
5-(2,3-Dimethylbut-1-enyl)oxolan-3-one
CID 140006383
5-Buta-1,3-dienyloxolan-3-one
CID 140006415
5-(3-Methylbut-1-enyl)oxolan-3-one
CID 140006436
2,2-Dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
CID 142960529
1-[(5Z)-3-ethylocta-1,5,7-trien-4-yl]oxypropan-2-one
CID 173911365
2-Hexa-1,3,5-trienyl-5-methyloxolan-3-one
CID 162978073

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one?
The IUPAC name of (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one (CID 102389980) is (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one.
What is the SMILES notation for (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one?
The canonical SMILES for (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one is C=C/C=C/[C@@H]1OC[C@H](/C=C/C=C/C)C1=O.
What is the InChIKey of (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one?
The InChIKey is NGMIHQBSCHUZEA-HFMUFMLUSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-5-7-8-11-10-15-12(13(11)14)9-6-4-2/h3-9,11-12H,2,10H2,1H3/b5-3+,8-7+,9-6+/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one?
(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one is sourced from PubChem (CID 102389980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).