2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol

C8H18O4 — CID 87478259

IUPAC2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCCOC(CO)(CO)C(C)CO
InChIInChI=1S/C8H18O4/c1-3-12-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3
InChIKeyUJRUZNGJAOWLOG-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.63
Rot. Bonds6

About 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol

2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol (PubChem CID 87478259) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol
PubChem CID87478259
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCCOC(CO)(CO)C(C)CO
InChIInChI=1S/C8H18O4/c1-3-12-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3
InChIKeyUJRUZNGJAOWLOG-UHFFFAOYSA-N
XLogP-0.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

3-ethoxy-3-ethyl-4-methylhexane
CID 172859093
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 22174301
3-ethoxy-3-ethylpentan-2-amine
CID 116759599
2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
CID 87645352
2-ethyl-2,3-dimethylbutane-1,4-diol
CID 57175682
2-[(2R)-2-ethoxy-1-hydroxypropan-2-yl]oxypropane-1,3-diol
CID 59558224
1,1,1-triethoxypropan-2-ol
CID 87156976
2,2-diethoxy-2-fluoroethanol
CID 174439051
3-(4-hydroxy-2,3-dimethylbutan-2-yl)oxy-2,3-dimethylbutan-1-ol
CID 87369520
2-(hydroxymethyl)-3-(triethoxymethyl)butane-1,4-diol
CID 18699503
4,4,4-triethoxybutane-1,2-diol
CID 88660203
3-methoxy-2,3-dimethylpentan-1-ol
CID 87273365

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The IUPAC name of 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol (CID 87478259) is 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The canonical SMILES for 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol is CCOC(CO)(CO)C(C)CO.
What is the InChIKey of 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The InChIKey is UJRUZNGJAOWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-3-12-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol has a molecular weight of 178.23 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(hydroxymethyl)-3-methylbutane-1,4-diol is sourced from PubChem (CID 87478259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).