(5E)-octa-1,5-dien-3-one

C8H12O — CID 5352874

IUPAC(5E)-octa-1,5-dien-3-one
SMILESC=CC(=O)C/C=C/CC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
InChIKeyVWYBQOFZVSNDAW-AATRIKPKSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About (5E)-octa-1,5-dien-3-one

(5E)-octa-1,5-dien-3-one (PubChem CID 5352874) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (5E)-octa-1,5-dien-3-one.

Molecular Properties

Compound Name(5E)-octa-1,5-dien-3-one
PubChem CID5352874
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(5E)-octa-1,5-dien-3-one
SMILESC=CC(=O)C/C=C/CC
InChIInChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
InChIKeyVWYBQOFZVSNDAW-AATRIKPKSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Hexen-3-one
CID 5365811
3-Penten-2-one
CID 637920
3-Octen-2-one
CID 5363229
3-Nonen-2-one
CID 5317045
2-Octen-4-one
CID 5365891
(Z)-5-Octen-2-one
CID 5352779
(E,E)-3,5-Octadien-2-one
CID 5352876
3-Hepten-2-one
CID 5364578
6-Methyl-3-hepten-2-one, (3E)-
CID 5462986
CID 521196
CID 521196
Hept-3-en-2-one
CID 14243
2-Hepten-4-one
CID 5463238

Frequently Asked Questions

What is the IUPAC name of (5E)-octa-1,5-dien-3-one?
The IUPAC name of (5E)-octa-1,5-dien-3-one (CID 5352874) is (5E)-octa-1,5-dien-3-one.
What is the SMILES notation for (5E)-octa-1,5-dien-3-one?
The canonical SMILES for (5E)-octa-1,5-dien-3-one is C=CC(=O)C/C=C/CC.
What is the InChIKey of (5E)-octa-1,5-dien-3-one?
The InChIKey is VWYBQOFZVSNDAW-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+.
What are the key properties of (5E)-octa-1,5-dien-3-one?
(5E)-octa-1,5-dien-3-one has a molecular weight of 124.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-octa-1,5-dien-3-one is sourced from PubChem (CID 5352874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).