(2E,4E)-3-methylhexa-2,4-diene

C7H12 — CID 5367612

IUPAC(2E,4E)-3-methylhexa-2,4-diene
SMILESC/C=C/C(C)=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+
InChIKeyKOXWOWPVSGRFCZ-YDFGWWAZSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds1

About (2E,4E)-3-methylhexa-2,4-diene

(2E,4E)-3-methylhexa-2,4-diene (PubChem CID 5367612) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is (2E,4E)-3-methylhexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-3-methylhexa-2,4-diene
PubChem CID5367612
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name(2E,4E)-3-methylhexa-2,4-diene
SMILESC/C=C/C(C)=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+
InChIKeyKOXWOWPVSGRFCZ-YDFGWWAZSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.17
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2E,4E)-3-methylhexa-2,4-diene 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)-3-methylhexa-2,4-diene?
The IUPAC name of (2E,4E)-3-methylhexa-2,4-diene (CID 5367612) is (2E,4E)-3-methylhexa-2,4-diene.
What is the SMILES notation for (2E,4E)-3-methylhexa-2,4-diene?
The canonical SMILES for (2E,4E)-3-methylhexa-2,4-diene is C/C=C/C(C)=C/C.
What is the InChIKey of (2E,4E)-3-methylhexa-2,4-diene?
The InChIKey is KOXWOWPVSGRFCZ-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+.
What are the key properties of (2E,4E)-3-methylhexa-2,4-diene?
(2E,4E)-3-methylhexa-2,4-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methylhexa-2,4-diene is sourced from PubChem (CID 5367612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).