(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'}

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Related Compounds

trans-Alloocimene
CID 5368821
Farnesene
CID 5281516
beta-Ocimene
CID 18756
beta-Ocimene, (3Z)-
CID 5320250
beta-OCIMENE, (3E)-
CID 5281553
1-Methylcyclohexa-1,3-diene
CID 121731
2,6-Dimethylocta-2,4,6-triene
CID 12658
1,3-Pentadiene, 2-methyl-
CID 14238
1-Methyl-1,3-cyclopentadiene
CID 66775
1,4-Hexadiene, 4-methyl-, cis-
CID 5367525
2-Pentene, 3-methyl-, (2Z)-
CID 643935
2-Methyl-1,3-cyclohexadiene
CID 73885

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).