(4Z,6E)-octa-4,6-dienal

C8H12O — CID 58249814

IUPAC(4Z,6E)-octa-4,6-dienal
SMILESC/C=C/C=C\CCC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-5,8H,6-7H2,1H3/b3-2+,5-4-
InChIKeyFUIDWNGSIAABEJ-IAROGAJJSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About (4Z,6E)-octa-4,6-dienal

(4Z,6E)-octa-4,6-dienal (PubChem CID 58249814) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (4Z,6E)-octa-4,6-dienal.

Molecular Properties

Compound Name(4Z,6E)-octa-4,6-dienal
PubChem CID58249814
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(4Z,6E)-octa-4,6-dienal
SMILESC/C=C/C=C\CCC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-5,8H,6-7H2,1H3/b3-2+,5-4-
InChIKeyFUIDWNGSIAABEJ-IAROGAJJSA-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': '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 (4Z,6E)-octa-4,6-dienal?
The IUPAC name of (4Z,6E)-octa-4,6-dienal (CID 58249814) is (4Z,6E)-octa-4,6-dienal.
What is the SMILES notation for (4Z,6E)-octa-4,6-dienal?
The canonical SMILES for (4Z,6E)-octa-4,6-dienal is C/C=C/C=C\CCC=O.
What is the InChIKey of (4Z,6E)-octa-4,6-dienal?
The InChIKey is FUIDWNGSIAABEJ-IAROGAJJSA-N. The full InChI is InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-5,8H,6-7H2,1H3/b3-2+,5-4-.
What are the key properties of (4Z,6E)-octa-4,6-dienal?
(4Z,6E)-octa-4,6-dienal 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 (4Z,6E)-octa-4,6-dienal is sourced from PubChem (CID 58249814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).