2-methylhexa-2,4-diene

C7H12 — CID 520396

IUPAC2-methylhexa-2,4-diene
SMILESCC=CC=C(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h4-6H,1-3H3
InChIKeyPRTJSZPCEHPORP-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds1

About 2-methylhexa-2,4-diene

2-methylhexa-2,4-diene (PubChem CID 520396) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 2-methylhexa-2,4-diene.

Molecular Properties

Compound Name2-methylhexa-2,4-diene
PubChem CID520396
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name2-methylhexa-2,4-diene
SMILESCC=CC=C(C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h4-6H,1-3H3
InChIKeyPRTJSZPCEHPORP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-2,4-diene?
The IUPAC name of 2-methylhexa-2,4-diene (CID 520396) is 2-methylhexa-2,4-diene.
What is the SMILES notation for 2-methylhexa-2,4-diene?
The canonical SMILES for 2-methylhexa-2,4-diene is CC=CC=C(C)C.
What is the InChIKey of 2-methylhexa-2,4-diene?
The InChIKey is PRTJSZPCEHPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-5-6-7(2)3/h4-6H,1-3H3.
What are the key properties of 2-methylhexa-2,4-diene?
2-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 2-methylhexa-2,4-diene is sourced from PubChem (CID 520396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).