6-[(2E)-penta-2,4-dienyl]oxan-3-one

C10H14O2 — CID 135127540

IUPAC6-[(2E)-penta-2,4-dienyl]oxan-3-one
SMILESC=C/C=C/CC1CCC(=O)CO1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-10-7-6-9(11)8-12-10/h2-4,10H,1,5-8H2/b4-3+
InChIKeyPVYVXOBWHYEXCP-ONEGZZNKSA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds3

About 6-[(2E)-penta-2,4-dienyl]oxan-3-one

6-[(2E)-penta-2,4-dienyl]oxan-3-one (PubChem CID 135127540) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-[(2E)-penta-2,4-dienyl]oxan-3-one.

Molecular Properties

Compound Name6-[(2E)-penta-2,4-dienyl]oxan-3-one
PubChem CID135127540
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-[(2E)-penta-2,4-dienyl]oxan-3-one
SMILESC=C/C=C/CC1CCC(=O)CO1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-10-7-6-9(11)8-12-10/h2-4,10H,1,5-8H2/b4-3+
InChIKeyPVYVXOBWHYEXCP-ONEGZZNKSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-penta-2,4-dienyl]oxan-3-one?
The IUPAC name of 6-[(2E)-penta-2,4-dienyl]oxan-3-one (CID 135127540) is 6-[(2E)-penta-2,4-dienyl]oxan-3-one.
What is the SMILES notation for 6-[(2E)-penta-2,4-dienyl]oxan-3-one?
The canonical SMILES for 6-[(2E)-penta-2,4-dienyl]oxan-3-one is C=C/C=C/CC1CCC(=O)CO1.
What is the InChIKey of 6-[(2E)-penta-2,4-dienyl]oxan-3-one?
The InChIKey is PVYVXOBWHYEXCP-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-5-10-7-6-9(11)8-12-10/h2-4,10H,1,5-8H2/b4-3+.
What are the key properties of 6-[(2E)-penta-2,4-dienyl]oxan-3-one?
6-[(2E)-penta-2,4-dienyl]oxan-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-penta-2,4-dienyl]oxan-3-one is sourced from PubChem (CID 135127540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).