(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one

C12H14O3 — CID 11435683

IUPAC(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCCC(=O)/C=C/C=C/[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C12H14O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9,11H,2,8H2,1H3/b6-3+,7-4+/t11-/m1/s1
InChIKeyDIMAKWHKLMNKKG-LTGODXDWSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds4

About (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one

(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11435683) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one
PubChem CID11435683
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one
SMILESCCC(=O)/C=C/C=C/[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C12H14O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9,11H,2,8H2,1H3/b6-3+,7-4+/t11-/m1/s1
InChIKeyDIMAKWHKLMNKKG-LTGODXDWSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one (CID 11435683) is (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one is CCC(=O)/C=C/C=C/[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is DIMAKWHKLMNKKG-LTGODXDWSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-10(13)6-3-4-7-11-8-5-9-12(14)15-11/h3-7,9,11H,2,8H2,1H3/b6-3+,7-4+/t11-/m1/s1.
What are the key properties of (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one?
(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 206.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11435683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).