3-ethylhexane-3,4-diol

C8H18O2 — CID 12810332

IUPAC3-ethylhexane-3,4-diol
SMILESCCC(O)C(O)(CC)CC
InChIInChI=1S/C8H18O2/c1-4-7(9)8(10,5-2)6-3/h7,9-10H,4-6H2,1-3H3
InChIKeyNFSRFJPGZZTLEE-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.31
Rot. Bonds4

About 3-ethylhexane-3,4-diol

3-ethylhexane-3,4-diol (PubChem CID 12810332) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-ethylhexane-3,4-diol.

Molecular Properties

Compound Name3-ethylhexane-3,4-diol
PubChem CID12810332
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-ethylhexane-3,4-diol
SMILESCCC(O)C(O)(CC)CC
InChIInChI=1S/C8H18O2/c1-4-7(9)8(10,5-2)6-3/h7,9-10H,4-6H2,1-3H3
InChIKeyNFSRFJPGZZTLEE-UHFFFAOYSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-ethylhexane-3,4-diol 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-ethylhexane-3,4-diol?
The IUPAC name of 3-ethylhexane-3,4-diol (CID 12810332) is 3-ethylhexane-3,4-diol.
What is the SMILES notation for 3-ethylhexane-3,4-diol?
The canonical SMILES for 3-ethylhexane-3,4-diol is CCC(O)C(O)(CC)CC.
What is the InChIKey of 3-ethylhexane-3,4-diol?
The InChIKey is NFSRFJPGZZTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-7(9)8(10,5-2)6-3/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 3-ethylhexane-3,4-diol?
3-ethylhexane-3,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexane-3,4-diol is sourced from PubChem (CID 12810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).