1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene

C13H20 — CID 12518386

IUPAC1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene
SMILESCC1=C(C)C(C)=C(C)C(C)=C(C)C1
InChIInChI=1S/C13H20/c1-8-7-9(2)11(4)13(6)12(5)10(8)3/h7H2,1-6H3
InChIKeyQVJUIHQFRCANFZ-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.40
Rot. Bonds

About 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene

1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene (PubChem CID 12518386) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene
PubChem CID12518386
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene
SMILESCC1=C(C)C(C)=C(C)C(C)=C(C)C1
InChIInChI=1S/C13H20/c1-8-7-9(2)11(4)13(6)12(5)10(8)3/h7H2,1-6H3
InChIKeyQVJUIHQFRCANFZ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene 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 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene?
The IUPAC name of 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene (CID 12518386) is 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene?
The canonical SMILES for 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene is CC1=C(C)C(C)=C(C)C(C)=C(C)C1.
What is the InChIKey of 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene?
The InChIKey is QVJUIHQFRCANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-8-7-9(2)11(4)13(6)12(5)10(8)3/h7H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene?
1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene has a molecular weight of 176.30 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexamethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 12518386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).