4-ethoxybutane-1,3-diol

C6H14O3 — CID 19083729

IUPAC4-ethoxybutane-1,3-diol
SMILESCCOCC(O)CCO
InChIInChI=1S/C6H14O3/c1-2-9-5-6(8)3-4-7/h6-8H,2-5H2,1H3
InChIKeyXBKQSPZKEPYMSS-UHFFFAOYSA-N
MW134.18 g/mol
LogP-0.23
Rot. Bonds5

About 4-ethoxybutane-1,3-diol

4-ethoxybutane-1,3-diol (PubChem CID 19083729) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4-ethoxybutane-1,3-diol.

Molecular Properties

Compound Name4-ethoxybutane-1,3-diol
PubChem CID19083729
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name4-ethoxybutane-1,3-diol
SMILESCCOCC(O)CCO
InChIInChI=1S/C6H14O3/c1-2-9-5-6(8)3-4-7/h6-8H,2-5H2,1H3
InChIKeyXBKQSPZKEPYMSS-UHFFFAOYSA-N
XLogP-0.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-ethoxybutane-1,3-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 4-ethoxybutane-1,3-diol?
The IUPAC name of 4-ethoxybutane-1,3-diol (CID 19083729) is 4-ethoxybutane-1,3-diol.
What is the SMILES notation for 4-ethoxybutane-1,3-diol?
The canonical SMILES for 4-ethoxybutane-1,3-diol is CCOCC(O)CCO.
What is the InChIKey of 4-ethoxybutane-1,3-diol?
The InChIKey is XBKQSPZKEPYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-2-9-5-6(8)3-4-7/h6-8H,2-5H2,1H3.
What are the key properties of 4-ethoxybutane-1,3-diol?
4-ethoxybutane-1,3-diol has a molecular weight of 134.18 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybutane-1,3-diol is sourced from PubChem (CID 19083729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).