2,3,4-trimethylhexane

C9H20 — CID 13533

IUPAC2,3,4-trimethylhexane
SMILESCCC(C)C(C)C(C)C
InChIInChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
InChIKeyRUTNOQHQISEBGT-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.32
Rot. Bonds3

About 2,3,4-trimethylhexane

2,3,4-trimethylhexane (PubChem CID 13533) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 2,3,4-trimethylhexane.

Molecular Properties

Compound Name2,3,4-trimethylhexane
PubChem CID13533
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name2,3,4-trimethylhexane
SMILESCCC(C)C(C)C(C)C
InChIInChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
InChIKeyRUTNOQHQISEBGT-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3,4-trimethylhexane with MolForge

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

Launch Full Analysis

Related Compounds

3-Methylhexane
CID 11507
2,4-Dimethylhexane
CID 11511
3,4-Dimethylheptane
CID 13534
2,3,4-Trimethylpentane
CID 11269
2,3-Dimethylhexane
CID 11447
4-Methylheptane
CID 11512
3-Methylheptane
CID 11519
2,3,3-Trimethylpentane
CID 11215
2,3-Dimethylpentane
CID 11260
3,4-Dimethylhexane
CID 11412
2,5-Dimethylhexane
CID 11592
3-Ethyl-2-methylpentane
CID 11863

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethylhexane?
The IUPAC name of 2,3,4-trimethylhexane (CID 13533) is 2,3,4-trimethylhexane.
What is the SMILES notation for 2,3,4-trimethylhexane?
The canonical SMILES for 2,3,4-trimethylhexane is CCC(C)C(C)C(C)C.
What is the InChIKey of 2,3,4-trimethylhexane?
The InChIKey is RUTNOQHQISEBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3.
What are the key properties of 2,3,4-trimethylhexane?
2,3,4-trimethylhexane has a molecular weight of 128.26 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethylhexane is sourced from PubChem (CID 13533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).