(3E,5E)-2-oxohepta-3,5-dienal

C7H8O2 — CID 89374999

IUPAC(3E,5E)-2-oxohepta-3,5-dienal
SMILESC/C=C/C=C/C(=O)C=O
InChIInChI=1S/C7H8O2/c1-2-3-4-5-7(9)6-8/h2-6H,1H3/b3-2+,5-4+
InChIKeyLKXYVVWLOFXKFZ-MQQKCMAXSA-N
MW124.14 g/mol
LogP0.89
Rot. Bonds3

About (3E,5E)-2-oxohepta-3,5-dienal

(3E,5E)-2-oxohepta-3,5-dienal (PubChem CID 89374999) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (3E,5E)-2-oxohepta-3,5-dienal.

Molecular Properties

Compound Name(3E,5E)-2-oxohepta-3,5-dienal
PubChem CID89374999
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(3E,5E)-2-oxohepta-3,5-dienal
SMILESC/C=C/C=C/C(=O)C=O
InChIInChI=1S/C7H8O2/c1-2-3-4-5-7(9)6-8/h2-6H,1H3/b3-2+,5-4+
InChIKeyLKXYVVWLOFXKFZ-MQQKCMAXSA-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': 'diketo_group', 'substructure': 'N/A'}, {'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 (3E,5E)-2-oxohepta-3,5-dienal?
The IUPAC name of (3E,5E)-2-oxohepta-3,5-dienal (CID 89374999) is (3E,5E)-2-oxohepta-3,5-dienal.
What is the SMILES notation for (3E,5E)-2-oxohepta-3,5-dienal?
The canonical SMILES for (3E,5E)-2-oxohepta-3,5-dienal is C/C=C/C=C/C(=O)C=O.
What is the InChIKey of (3E,5E)-2-oxohepta-3,5-dienal?
The InChIKey is LKXYVVWLOFXKFZ-MQQKCMAXSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-3-4-5-7(9)6-8/h2-6H,1H3/b3-2+,5-4+.
What are the key properties of (3E,5E)-2-oxohepta-3,5-dienal?
(3E,5E)-2-oxohepta-3,5-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 (3E,5E)-2-oxohepta-3,5-dienal is sourced from PubChem (CID 89374999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).