4,4,4-triethoxybutane-1,2-diol

C10H22O5 — CID 88660203

IUPAC4,4,4-triethoxybutane-1,2-diol
SMILESCCOC(CC(O)CO)(OCC)OCC
InChIInChI=1S/C10H22O5/c1-4-13-10(14-5-2,15-6-3)7-9(12)8-11/h9,11-12H,4-8H2,1-3H3
InChIKeyKEHLFZLIBTYCJD-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.49
Rot. Bonds9

About 4,4,4-triethoxybutane-1,2-diol

4,4,4-triethoxybutane-1,2-diol (PubChem CID 88660203) has the molecular formula C10H22O5 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4,4,4-triethoxybutane-1,2-diol.

Molecular Properties

Compound Name4,4,4-triethoxybutane-1,2-diol
PubChem CID88660203
Molecular FormulaC10H22O5
Molecular Weight222.28 g/mol
Exact Mass222.15
IUPAC Name4,4,4-triethoxybutane-1,2-diol
SMILESCCOC(CC(O)CO)(OCC)OCC
InChIInChI=1S/C10H22O5/c1-4-13-10(14-5-2,15-6-3)7-9(12)8-11/h9,11-12H,4-8H2,1-3H3
InChIKeyKEHLFZLIBTYCJD-UHFFFAOYSA-N
XLogP0.49
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4,4-triethoxybutane-1,2-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

ethoxyethane;decakis(propane-1,2,3-triol)
CID 173290324
ethene;ethoxyethane;propane-1,2,3-triol
CID 175604440
4-iodo-4-methylpentane-1,2-diol
CID 174775922
1,1,1-triethoxy-3-(4,4,4-triethoxybutan-2-yltetrasulfanyl)butane
CID 157468391
(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
3-[2-(2,3-dihydroxypropoxy)propan-2-yloxy]propane-1,2-diol
CID 22994800
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
1,1-diethoxyethane;methane;propane-1,2,3-triol
CID 90107522
4,4,4-triethoxybutan-1-ol;zirconium
CID 151616246
sodium;3-ethoxypropane-1,2-diol;hydride
CID 173234204
ethyl acetate;propane-1,2,3-triol
CID 23448368
butane-1,2-diol;hydrochloride
CID 141185193

Frequently Asked Questions

What is the IUPAC name of 4,4,4-triethoxybutane-1,2-diol?
The IUPAC name of 4,4,4-triethoxybutane-1,2-diol (CID 88660203) is 4,4,4-triethoxybutane-1,2-diol.
What is the SMILES notation for 4,4,4-triethoxybutane-1,2-diol?
The canonical SMILES for 4,4,4-triethoxybutane-1,2-diol is CCOC(CC(O)CO)(OCC)OCC.
What is the InChIKey of 4,4,4-triethoxybutane-1,2-diol?
The InChIKey is KEHLFZLIBTYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O5/c1-4-13-10(14-5-2,15-6-3)7-9(12)8-11/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 4,4,4-triethoxybutane-1,2-diol?
4,4,4-triethoxybutane-1,2-diol has a molecular weight of 222.28 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triethoxybutane-1,2-diol is sourced from PubChem (CID 88660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).