2,3-dimethylcyclohexa-1,3-diene

C8H12 — CID 521155

IUPAC2,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1C
InChIInChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3
InChIKeyLYIAPOCBDHFNSZ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds

About 2,3-dimethylcyclohexa-1,3-diene

2,3-dimethylcyclohexa-1,3-diene (PubChem CID 521155) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2,3-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,3-dimethylcyclohexa-1,3-diene
PubChem CID521155
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2,3-dimethylcyclohexa-1,3-diene
SMILESCC1=CCCC=C1C
InChIInChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3
InChIKeyLYIAPOCBDHFNSZ-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3-dimethylcyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2,3-dimethylcyclohexa-1,3-diene (CID 521155) is 2,3-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,3-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2,3-dimethylcyclohexa-1,3-diene is CC1=CCCC=C1C.
What is the InChIKey of 2,3-dimethylcyclohexa-1,3-diene?
The InChIKey is LYIAPOCBDHFNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,3-dimethylcyclohexa-1,3-diene?
2,3-dimethylcyclohexa-1,3-diene has a molecular weight of 108.18 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 521155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).