(3E)-7-oxohepta-3,6-dienal

C7H8O2 — CID 123247674

IUPAC(3E)-7-oxohepta-3,6-dienal
SMILESO=C=CC/C=C/CC=O
InChIInChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h1-2,5-6H,3-4H2/b2-1+
InChIKeyCFXWSVSDNNPRDO-OWOJBTEDSA-N
MW124.14 g/mol
LogP0.91
Rot. Bonds4

About (3E)-7-oxohepta-3,6-dienal

(3E)-7-oxohepta-3,6-dienal (PubChem CID 123247674) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (3E)-7-oxohepta-3,6-dienal.

Molecular Properties

Compound Name(3E)-7-oxohepta-3,6-dienal
PubChem CID123247674
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(3E)-7-oxohepta-3,6-dienal
SMILESO=C=CC/C=C/CC=O
InChIInChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h1-2,5-6H,3-4H2/b2-1+
InChIKeyCFXWSVSDNNPRDO-OWOJBTEDSA-N
XLogP0.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-Hexenal
CID 643941
4-Heptenal, (4Z)-
CID 5362814
trans-4-Hexenal
CID 5283308
3-Hexenal
CID 643139
(3Z,6Z)-Nona-3,6-dienal
CID 5352808
Hept-4-enal
CID 71590
4-Hexenal, (4Z)-
CID 11094547
Hex-3-enal
CID 23234
4-Heptenal, (4E)-
CID 5283318
(4E)-hepta-4,6-dienal
CID 5283322
Hex-4-enal
CID 164930
3-Octenal
CID 5283325

Frequently Asked Questions

What is the IUPAC name of (3E)-7-oxohepta-3,6-dienal?
The IUPAC name of (3E)-7-oxohepta-3,6-dienal (CID 123247674) is (3E)-7-oxohepta-3,6-dienal.
What is the SMILES notation for (3E)-7-oxohepta-3,6-dienal?
The canonical SMILES for (3E)-7-oxohepta-3,6-dienal is O=C=CC/C=C/CC=O.
What is the InChIKey of (3E)-7-oxohepta-3,6-dienal?
The InChIKey is CFXWSVSDNNPRDO-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-4-2-1-3-5-7-9/h1-2,5-6H,3-4H2/b2-1+.
What are the key properties of (3E)-7-oxohepta-3,6-dienal?
(3E)-7-oxohepta-3,6-dienal has a molecular weight of 124.14 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-oxohepta-3,6-dienal is sourced from PubChem (CID 123247674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).