6-oxohepta-2,4-dienal

C7H8O2 — CID 54295604

IUPAC6-oxohepta-2,4-dienal
SMILESCC(=O)C=CC=CC=O
InChIInChI=1S/C7H8O2/c1-7(9)5-3-2-4-6-8/h2-6H,1H3
InChIKeySAOQMVOUXOKWJB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.89
Rot. Bonds3

About 6-oxohepta-2,4-dienal

6-oxohepta-2,4-dienal (PubChem CID 54295604) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 6-oxohepta-2,4-dienal.

Molecular Properties

Compound Name6-oxohepta-2,4-dienal
PubChem CID54295604
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name6-oxohepta-2,4-dienal
SMILESCC(=O)C=CC=CC=O
InChIInChI=1S/C7H8O2/c1-7(9)5-3-2-4-6-8/h2-6H,1H3
InChIKeySAOQMVOUXOKWJB-UHFFFAOYSA-N
XLogP0.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
(E)-hex-3-ene-2,5-dione
CID 5363639
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
(2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenedial
CID 102293194
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
CID 14546229
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
nona-3,5-diene-2,7-dione
CID 74986099
(3E,5E,7Z)-8-methyldeca-3,5,7-trien-9-yn-2-one
CID 12588446

Frequently Asked Questions

What is the IUPAC name of 6-oxohepta-2,4-dienal?
The IUPAC name of 6-oxohepta-2,4-dienal (CID 54295604) is 6-oxohepta-2,4-dienal.
What is the SMILES notation for 6-oxohepta-2,4-dienal?
The canonical SMILES for 6-oxohepta-2,4-dienal is CC(=O)C=CC=CC=O.
What is the InChIKey of 6-oxohepta-2,4-dienal?
The InChIKey is SAOQMVOUXOKWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-7(9)5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 6-oxohepta-2,4-dienal?
6-oxohepta-2,4-dienal has a molecular weight of 124.14 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohepta-2,4-dienal is sourced from PubChem (CID 54295604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).