3,3,4-trimethylhexane

C9H20 — CID 28025

IUPAC3,3,4-trimethylhexane
SMILESCCC(C)C(C)(C)CC
InChIInChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3
InChIKeyARWOOWBJJKVYOV-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.47
Rot. Bonds3

About 3,3,4-trimethylhexane

3,3,4-trimethylhexane (PubChem CID 28025) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 3,3,4-trimethylhexane.

Molecular Properties

Compound Name3,3,4-trimethylhexane
PubChem CID28025
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name3,3,4-trimethylhexane
SMILESCCC(C)C(C)(C)CC
InChIInChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3
InChIKeyARWOOWBJJKVYOV-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,3,4-trimethylhexane 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 3,3,4-trimethylhexane?
The IUPAC name of 3,3,4-trimethylhexane (CID 28025) is 3,3,4-trimethylhexane.
What is the SMILES notation for 3,3,4-trimethylhexane?
The canonical SMILES for 3,3,4-trimethylhexane is CCC(C)C(C)(C)CC.
What is the InChIKey of 3,3,4-trimethylhexane?
The InChIKey is ARWOOWBJJKVYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-6-8(3)9(4,5)7-2/h8H,6-7H2,1-5H3.
What are the key properties of 3,3,4-trimethylhexane?
3,3,4-trimethylhexane has a molecular weight of 128.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethylhexane is sourced from PubChem (CID 28025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).