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

C10H12O2 — CID 14859707

IUPAC(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one
SMILESC/C=C/C=C/[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C10H12O2/c1-2-3-4-5-10-8-9(11)6-7-12-10/h2-7,10H,8H2,1H3/b3-2+,5-4+/t10-/m1/s1
InChIKeyHBBOKJUBFIOJOD-FQTVTVBISA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

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

(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one (PubChem CID 14859707) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one
PubChem CID14859707
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one
SMILESC/C=C/C=C/[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C10H12O2/c1-2-3-4-5-10-8-9(11)6-7-12-10/h2-7,10H,8H2,1H3/b3-2+,5-4+/t10-/m1/s1
InChIKeyHBBOKJUBFIOJOD-FQTVTVBISA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
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

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-2,3-dihydropyran-4-one
CID 70690100
3-hydroxy-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-one
CID 162466814
furan-2,5-dione;hexa-2,4-diene
CID 175511286
3-hydroxy-2-penta-1,3-dienyl-2,3-dihydropyran-6-one
CID 162815938
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
CID 11969970
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
CID 86331891
(2R)-2-(2-phenylethyl)-2,3-dihydropyran-4-one
CID 11171675
(2R)-2-[(2R,5S,6S)-5-methyl-6-[(2S,3S,6R)-3-methyl-6-[(2R)-4-oxo-2,3-dihydropyran-2-yl]oxan-2-yl]oxan-2-yl]-2,3-dihydropyran-4-one
CID 10668123
(2R)-2-(4-chlorophenyl)-2,3-dihydropyran-4-one
CID 10987505
2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
CID 101184082
N-[1-(4-oxo-2,3-dihydropyran-2-yl)ethenyl]acetamide
CID 11435312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one (CID 14859707) is (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one is C/C=C/C=C/[C@@H]1CC(=O)C=CO1.
What is the InChIKey of (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one?
The InChIKey is HBBOKJUBFIOJOD-FQTVTVBISA-N. The full InChI is InChI=1S/C10H12O2/c1-2-3-4-5-10-8-9(11)6-7-12-10/h2-7,10H,8H2,1H3/b3-2+,5-4+/t10-/m1/s1.
What are the key properties of (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one?
(2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 14859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).