1-ethoxy-4-methylhexane-2,5-diol

C9H20O3 — CID 79423603

IUPAC1-ethoxy-4-methylhexane-2,5-diol
SMILESCCOCC(O)CC(C)C(C)O
InChIInChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3
InChIKeyJCEJWDOHKMTSJR-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.79
Rot. Bonds6

About 1-ethoxy-4-methylhexane-2,5-diol

1-ethoxy-4-methylhexane-2,5-diol (PubChem CID 79423603) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-ethoxy-4-methylhexane-2,5-diol.

Molecular Properties

Compound Name1-ethoxy-4-methylhexane-2,5-diol
PubChem CID79423603
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1-ethoxy-4-methylhexane-2,5-diol
SMILESCCOCC(O)CC(C)C(C)O
InChIInChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3
InChIKeyJCEJWDOHKMTSJR-UHFFFAOYSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethoxy-4-methylhexane-2,5-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 1-ethoxy-4-methylhexane-2,5-diol?
The IUPAC name of 1-ethoxy-4-methylhexane-2,5-diol (CID 79423603) is 1-ethoxy-4-methylhexane-2,5-diol.
What is the SMILES notation for 1-ethoxy-4-methylhexane-2,5-diol?
The canonical SMILES for 1-ethoxy-4-methylhexane-2,5-diol is CCOCC(O)CC(C)C(C)O.
What is the InChIKey of 1-ethoxy-4-methylhexane-2,5-diol?
The InChIKey is JCEJWDOHKMTSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-4-12-6-9(11)5-7(2)8(3)10/h7-11H,4-6H2,1-3H3.
What are the key properties of 1-ethoxy-4-methylhexane-2,5-diol?
1-ethoxy-4-methylhexane-2,5-diol has a molecular weight of 176.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-methylhexane-2,5-diol is sourced from PubChem (CID 79423603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).