(4E)-hepta-4,6-dienal

C7H10O — CID 5283322

IUPAC(4E)-hepta-4,6-dienal
SMILESC=C/C=C/CCC=O
InChIInChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2-4,7H,1,5-6H2/b4-3+
InChIKeyLRXHBCFIMDSOLD-ONEGZZNKSA-N
MW110.16 g/mol
LogP1.71
Rot. Bonds4

About (4E)-hepta-4,6-dienal

(4E)-hepta-4,6-dienal (PubChem CID 5283322) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (4E)-hepta-4,6-dienal.

Molecular Properties

Compound Name(4E)-hepta-4,6-dienal
PubChem CID5283322
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(4E)-hepta-4,6-dienal
SMILESC=C/C=C/CCC=O
InChIInChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2-4,7H,1,5-6H2/b4-3+
InChIKeyLRXHBCFIMDSOLD-ONEGZZNKSA-N
XLogP1.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-hepta-4,6-dienal?
The IUPAC name of (4E)-hepta-4,6-dienal (CID 5283322) is (4E)-hepta-4,6-dienal.
What is the SMILES notation for (4E)-hepta-4,6-dienal?
The canonical SMILES for (4E)-hepta-4,6-dienal is C=C/C=C/CCC=O.
What is the InChIKey of (4E)-hepta-4,6-dienal?
The InChIKey is LRXHBCFIMDSOLD-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2-4,7H,1,5-6H2/b4-3+.
What are the key properties of (4E)-hepta-4,6-dienal?
(4E)-hepta-4,6-dienal has a molecular weight of 110.16 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-hepta-4,6-dienal is sourced from PubChem (CID 5283322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).