(2E,4E)-4-methylhepta-2,4-dienal

C8H12O — CID 89180194

IUPAC(2E,4E)-4-methylhepta-2,4-dienal
SMILESCC/C=C(C)/C=C/C=O
InChIInChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h4-7H,3H2,1-2H3/b6-4+,8-5+
InChIKeyDZILTIIQBGJDEO-HLQBBKRNSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds3

About (2E,4E)-4-methylhepta-2,4-dienal

(2E,4E)-4-methylhepta-2,4-dienal (PubChem CID 89180194) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2E,4E)-4-methylhepta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-4-methylhepta-2,4-dienal
PubChem CID89180194
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2E,4E)-4-methylhepta-2,4-dienal
SMILESCC/C=C(C)/C=C/C=O
InChIInChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h4-7H,3H2,1-2H3/b6-4+,8-5+
InChIKeyDZILTIIQBGJDEO-HLQBBKRNSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-4-methylhepta-2,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-methylhepta-2,4-dienal?
The IUPAC name of (2E,4E)-4-methylhepta-2,4-dienal (CID 89180194) is (2E,4E)-4-methylhepta-2,4-dienal.
What is the SMILES notation for (2E,4E)-4-methylhepta-2,4-dienal?
The canonical SMILES for (2E,4E)-4-methylhepta-2,4-dienal is CC/C=C(C)/C=C/C=O.
What is the InChIKey of (2E,4E)-4-methylhepta-2,4-dienal?
The InChIKey is DZILTIIQBGJDEO-HLQBBKRNSA-N. The full InChI is InChI=1S/C8H12O/c1-3-5-8(2)6-4-7-9/h4-7H,3H2,1-2H3/b6-4+,8-5+.
What are the key properties of (2E,4E)-4-methylhepta-2,4-dienal?
(2E,4E)-4-methylhepta-2,4-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-methylhepta-2,4-dienal is sourced from PubChem (CID 89180194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).