4,4-diethylhexane-1,5-diol

C10H22O2 — CID 151120495

IUPAC4,4-diethylhexane-1,5-diol
SMILESCCC(CC)(CCCO)C(C)O
InChIInChI=1S/C10H22O2/c1-4-10(5-2,9(3)12)7-6-8-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMSBRIHFOFSZGEX-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.95
Rot. Bonds6

About 4,4-diethylhexane-1,5-diol

4,4-diethylhexane-1,5-diol (PubChem CID 151120495) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 4,4-diethylhexane-1,5-diol.

Molecular Properties

Compound Name4,4-diethylhexane-1,5-diol
PubChem CID151120495
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name4,4-diethylhexane-1,5-diol
SMILESCCC(CC)(CCCO)C(C)O
InChIInChI=1S/C10H22O2/c1-4-10(5-2,9(3)12)7-6-8-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMSBRIHFOFSZGEX-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,4-diethylhexane-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethylhexane-1,6-diol
CID 87792714
4-(1-hydroxyethyl)-4-(hydroxymethyl)heptane-1,5-diol
CID 57307077
5-methylheptane-1,5,6-triol
CID 87279816
2-butyl-2-ethyl-4-methylpentane-1,3-diol
CID 19375182
butane-1,4-diol;propane-1,1-diol
CID 122480179
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
[2-ethyl-1-hydroxy-2-(hydroxymethyl)hexyl]-trihydroxyphosphanium
CID 87960720
butane-1,4-diol;2,2-dimethylpropane-1,1-diol
CID 141408559
2,2-diethyloctane-1,1-diol
CID 18324063
4,4-dichlorohexan-1-ol
CID 163217202
5-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)hexan-2-one
CID 87730368
5-(2-hydroxybutyl)-5-(3-hydroxypropyl)nonane-3,7-diol
CID 158991025

Frequently Asked Questions

What is the IUPAC name of 4,4-diethylhexane-1,5-diol?
The IUPAC name of 4,4-diethylhexane-1,5-diol (CID 151120495) is 4,4-diethylhexane-1,5-diol.
What is the SMILES notation for 4,4-diethylhexane-1,5-diol?
The canonical SMILES for 4,4-diethylhexane-1,5-diol is CCC(CC)(CCCO)C(C)O.
What is the InChIKey of 4,4-diethylhexane-1,5-diol?
The InChIKey is MSBRIHFOFSZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-4-10(5-2,9(3)12)7-6-8-11/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 4,4-diethylhexane-1,5-diol?
4,4-diethylhexane-1,5-diol has a molecular weight of 174.28 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylhexane-1,5-diol is sourced from PubChem (CID 151120495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).