1,1,3-triethoxybutane

C10H22O3 — CID 22163

IUPAC1,1,3-triethoxybutane
SMILESCCOC(C)CC(OCC)OCC
InChIInChI=1S/C10H22O3/c1-5-11-9(4)8-10(12-6-2)13-7-3/h9-10H,5-8H2,1-4H3
InChIKeyMDIBXLWYZGZAKL-UHFFFAOYSA-N
MW190.28 g/mol
LogP2.20
Rot. Bonds8

About 1,1,3-triethoxybutane

1,1,3-triethoxybutane (PubChem CID 22163) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 1,1,3-triethoxybutane.

Molecular Properties

Compound Name1,1,3-triethoxybutane
PubChem CID22163
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name1,1,3-triethoxybutane
SMILESCCOC(C)CC(OCC)OCC
InChIInChI=1S/C10H22O3/c1-5-11-9(4)8-10(12-6-2)13-7-3/h9-10H,5-8H2,1-4H3
InChIKeyMDIBXLWYZGZAKL-UHFFFAOYSA-N
XLogP2.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,3-triethoxybutane 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 1,1,3-triethoxybutane?
The IUPAC name of 1,1,3-triethoxybutane (CID 22163) is 1,1,3-triethoxybutane.
What is the SMILES notation for 1,1,3-triethoxybutane?
The canonical SMILES for 1,1,3-triethoxybutane is CCOC(C)CC(OCC)OCC.
What is the InChIKey of 1,1,3-triethoxybutane?
The InChIKey is MDIBXLWYZGZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-5-11-9(4)8-10(12-6-2)13-7-3/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,1,3-triethoxybutane?
1,1,3-triethoxybutane has a molecular weight of 190.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-triethoxybutane is sourced from PubChem (CID 22163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).