(4E)-4-methylhexa-1,4-diene

C7H12 — CID 5367525

IUPAC(4E)-4-methylhexa-1,4-diene
SMILESC=CC/C(C)=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyJBVMSEMQJGGOFR-FNORWQNLSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds2

About (4E)-4-methylhexa-1,4-diene

(4E)-4-methylhexa-1,4-diene (PubChem CID 5367525) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is (4E)-4-methylhexa-1,4-diene.

Molecular Properties

Compound Name(4E)-4-methylhexa-1,4-diene
PubChem CID5367525
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name(4E)-4-methylhexa-1,4-diene
SMILESC=CC/C(C)=C/C
InChIInChI=1S/C7H12/c1-4-6-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+
InChIKeyJBVMSEMQJGGOFR-FNORWQNLSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Myrcene
CID 31253
beta-Farnesene
CID 5281517
cis-2-PENTENE
CID 5326160
trans-2-Pentene
CID 5326161
4-Methyl-2-pentene, (2Z)-
CID 5326159
1,4-Hexadiene
CID 11599
3-Heptene
CID 11612
Hex-2-ene
CID 19966
1-Methylcyclohexa-1,3-diene
CID 121731
Pent-2-ene
CID 12585
2,4-Hexadiene, 3-methyl-
CID 5367612
3-Ethyl-2-pentene
CID 13159

Frequently Asked Questions

What is the IUPAC name of (4E)-4-methylhexa-1,4-diene?
The IUPAC name of (4E)-4-methylhexa-1,4-diene (CID 5367525) is (4E)-4-methylhexa-1,4-diene.
What is the SMILES notation for (4E)-4-methylhexa-1,4-diene?
The canonical SMILES for (4E)-4-methylhexa-1,4-diene is C=CC/C(C)=C/C.
What is the InChIKey of (4E)-4-methylhexa-1,4-diene?
The InChIKey is JBVMSEMQJGGOFR-FNORWQNLSA-N. The full InChI is InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+.
What are the key properties of (4E)-4-methylhexa-1,4-diene?
(4E)-4-methylhexa-1,4-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-methylhexa-1,4-diene is sourced from PubChem (CID 5367525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).