3,4-dimethylcyclohexene

C8H14 — CID 12591555

IUPAC3,4-dimethylcyclohexene
SMILESCC1C=CCCC1C
InChIInChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyKKDZMSWHDHBHEU-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.61
Rot. Bonds

About 3,4-dimethylcyclohexene

3,4-dimethylcyclohexene (PubChem CID 12591555) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 3,4-dimethylcyclohexene.

Molecular Properties

Compound Name3,4-dimethylcyclohexene
PubChem CID12591555
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name3,4-dimethylcyclohexene
SMILESCC1C=CCCC1C
InChIInChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyKKDZMSWHDHBHEU-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexene?
The IUPAC name of 3,4-dimethylcyclohexene (CID 12591555) is 3,4-dimethylcyclohexene.
What is the SMILES notation for 3,4-dimethylcyclohexene?
The canonical SMILES for 3,4-dimethylcyclohexene is CC1C=CCCC1C.
What is the InChIKey of 3,4-dimethylcyclohexene?
The InChIKey is KKDZMSWHDHBHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-7-5-3-4-6-8(7)2/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 3,4-dimethylcyclohexene?
3,4-dimethylcyclohexene has a molecular weight of 110.20 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexene is sourced from PubChem (CID 12591555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).