3-ethyl-3-methylhexane

C9H20 — CID 18313

IUPAC3-ethyl-3-methylhexane
SMILESCCCC(C)(CC)CC
InChIInChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3
InChIKeyCYWROHZCELEGSE-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.61
Rot. Bonds4

About 3-ethyl-3-methylhexane

3-ethyl-3-methylhexane (PubChem CID 18313) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 3-ethyl-3-methylhexane.

Molecular Properties

Compound Name3-ethyl-3-methylhexane
PubChem CID18313
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name3-ethyl-3-methylhexane
SMILESCCCC(C)(CC)CC
InChIInChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3
InChIKeyCYWROHZCELEGSE-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-ethyl-3-methylhexane 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

2,2,4-Trimethylpentane
CID 10907
2,2-Dimethylhexane
CID 11551
2,4-Dimethylhexane
CID 11511
3,3-Dimethylhexane
CID 11233
2,3,3-Trimethylpentane
CID 11215
2,2,4-Trimethylheptane
CID 26839
2,2,5,5-Tetramethylhexane
CID 14067
3,3,5-Trimethylheptane
CID 23544
3-Ethylhexane
CID 12096
3-Ethyl-3-methylpentane
CID 14018
2,2,4,6,6-Pentamethylheptane
CID 26058
2,2,3-Trimethylpentane
CID 11255

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methylhexane?
The IUPAC name of 3-ethyl-3-methylhexane (CID 18313) is 3-ethyl-3-methylhexane.
What is the SMILES notation for 3-ethyl-3-methylhexane?
The canonical SMILES for 3-ethyl-3-methylhexane is CCCC(C)(CC)CC.
What is the InChIKey of 3-ethyl-3-methylhexane?
The InChIKey is CYWROHZCELEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3.
What are the key properties of 3-ethyl-3-methylhexane?
3-ethyl-3-methylhexane has a molecular weight of 128.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylhexane is sourced from PubChem (CID 18313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).