2-methylhexa-1,5-diene

C7H12 — CID 19965

IUPAC2-methylhexa-1,5-diene
SMILESC=CCCC(=C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKeySLQMKNPIYMOEGB-UHFFFAOYSA-N
MW96.17 g/mol
LogP2.53
Rot. Bonds3

About 2-methylhexa-1,5-diene

2-methylhexa-1,5-diene (PubChem CID 19965) has the molecular formula C7H12 and a molecular weight of 96.17 g/mol. Its IUPAC name is 2-methylhexa-1,5-diene.

Molecular Properties

Compound Name2-methylhexa-1,5-diene
PubChem CID19965
Molecular FormulaC7H12
Molecular Weight96.17 g/mol
Exact Mass96.09
IUPAC Name2-methylhexa-1,5-diene
SMILESC=CCCC(=C)C
InChIInChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKeySLQMKNPIYMOEGB-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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

Isoprene
CID 6557
1-Pentene
CID 8004
1-Hexene
CID 11597
1-Heptene
CID 11610
2-Methyl-1-pentene
CID 12986
2-Methyl-1-hexene
CID 22468
2-Ethyl-1-butene
CID 12970
1,4-Pentadiene, 2,3-dimethyl-
CID 136572
2-Methyl-1,4-pentadiene
CID 12987
1,6-Heptadiene
CID 16968
3-Methylene-1-pentene
CID 18850
2,4-Dimethyl-1,4-pentadiene
CID 138137

Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-1,5-diene?
The IUPAC name of 2-methylhexa-1,5-diene (CID 19965) is 2-methylhexa-1,5-diene.
What is the SMILES notation for 2-methylhexa-1,5-diene?
The canonical SMILES for 2-methylhexa-1,5-diene is C=CCCC(=C)C.
What is the InChIKey of 2-methylhexa-1,5-diene?
The InChIKey is SLQMKNPIYMOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of 2-methylhexa-1,5-diene?
2-methylhexa-1,5-diene has a molecular weight of 96.17 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-1,5-diene is sourced from PubChem (CID 19965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).