1,4-dimethylheptalene

C14H14 — CID 20818218

IUPAC1,4-dimethylheptalene
SMILESCC1=CC2=CC=CC=CC2=C(C)C=C1
InChIInChI=1S/C14H14/c1-11-8-9-12(2)14-7-5-3-4-6-13(14)10-11/h3-10H,1-2H3
InChIKeyGFVJYROGTLUPMN-UHFFFAOYSA-N
MW182.27 g/mol
LogP3.87
Rot. Bonds

About 1,4-dimethylheptalene

1,4-dimethylheptalene (PubChem CID 20818218) has the molecular formula C14H14 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1,4-dimethylheptalene.

Molecular Properties

Compound Name1,4-dimethylheptalene
PubChem CID20818218
Molecular FormulaC14H14
Molecular Weight182.27 g/mol
Exact Mass182.11
IUPAC Name1,4-dimethylheptalene
SMILESCC1=CC2=CC=CC=CC2=C(C)C=C1
InChIInChI=1S/C14H14/c1-11-8-9-12(2)14-7-5-3-4-6-13(14)10-11/h3-10H,1-2H3
InChIKeyGFVJYROGTLUPMN-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-dimethylheptalene 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 1,4-dimethylheptalene?
The IUPAC name of 1,4-dimethylheptalene (CID 20818218) is 1,4-dimethylheptalene.
What is the SMILES notation for 1,4-dimethylheptalene?
The canonical SMILES for 1,4-dimethylheptalene is CC1=CC2=CC=CC=CC2=C(C)C=C1.
What is the InChIKey of 1,4-dimethylheptalene?
The InChIKey is GFVJYROGTLUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14/c1-11-8-9-12(2)14-7-5-3-4-6-13(14)10-11/h3-10H,1-2H3.
What are the key properties of 1,4-dimethylheptalene?
1,4-dimethylheptalene has a molecular weight of 182.27 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylheptalene is sourced from PubChem (CID 20818218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).