Etohexadiol

C₈H₁₈O₂ — CID 7211

About Etohexadiol

Etohexadiol (PubChem CID 7211) has the molecular formula C₈H₁₈O₂ and a molecular weight of 146.23 g/mol. Its IUPAC name is 2-ethylhexane-1,3-diol.

Molecular Properties

• Compound Name: Etohexadiol
• PubChem CID: 7211
• Molecular Formula: C₈H₁₈O₂
• Molecular Weight: 146.23 g/mol
• Exact Mass: 146.13
• IUPAC Name: 2-ethylhexane-1,3-diol
• SMILES: CCCC(O)C(CC)CO
• InChI: InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
• InChIKey: RWLALWYNXFYRGW-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	146.23
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Etohexadiol?

The IUPAC name of Etohexadiol (CID 7211) is 2-ethylhexane-1,3-diol.

What is the SMILES notation for Etohexadiol?

The canonical SMILES for Etohexadiol is CCCC(O)C(CC)CO.

What is the InChIKey of Etohexadiol?

The InChIKey is RWLALWYNXFYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3.

What are the key properties of Etohexadiol?

Etohexadiol has a molecular weight of 146.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Etohexadiol is sourced from PubChem (CID 7211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7211 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4774 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.