3-ethylhexane

C8H18 — CID 12096

IUPAC3-ethylhexane
SMILESCCCC(CC)CC
InChIInChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
InChIKeySFRKSDZMZHIISH-UHFFFAOYSA-N
MW114.23 g/mol
LogP3.22
Rot. Bonds4

About 3-ethylhexane

3-ethylhexane (PubChem CID 12096) has the molecular formula C8H18 and a molecular weight of 114.23 g/mol. Its IUPAC name is 3-ethylhexane.

Molecular Properties

Compound Name3-ethylhexane
PubChem CID12096
Molecular FormulaC8H18
Molecular Weight114.23 g/mol
Exact Mass114.14
IUPAC Name3-ethylhexane
SMILESCCCC(CC)CC
InChIInChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
InChIKeySFRKSDZMZHIISH-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-ethylhexane 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-Methylheptane
CID 11594
2-Methylhexane
CID 11582
3-Methylhexane
CID 11507
2,4-Dimethylhexane
CID 11511
3,3-Dimethylhexane
CID 11233
2,3,4-Trimethylpentane
CID 11269
2,3-Dimethylhexane
CID 11447
4-Methylheptane
CID 11512
3-Methylheptane
CID 11519
3,4-Dimethylheptane
CID 13534
3,4-Dimethylhexane
CID 11412
2,5-Dimethylhexane
CID 11592

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexane?
The IUPAC name of 3-ethylhexane (CID 12096) is 3-ethylhexane.
What is the SMILES notation for 3-ethylhexane?
The canonical SMILES for 3-ethylhexane is CCCC(CC)CC.
What is the InChIKey of 3-ethylhexane?
The InChIKey is SFRKSDZMZHIISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-ethylhexane?
3-ethylhexane has a molecular weight of 114.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexane is sourced from PubChem (CID 12096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).