4,4-diethoxybut-1-yne

C8H14O2 — CID 11051761

IUPAC4,4-diethoxybut-1-yne
SMILESC#CCC(OCC)OCC
InChIInChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h1,8H,5-7H2,2-3H3
InChIKeyYIUIBFPHUMLIBP-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.41
Rot. Bonds5

About 4,4-diethoxybut-1-yne

4,4-diethoxybut-1-yne (PubChem CID 11051761) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4,4-diethoxybut-1-yne.

Molecular Properties

Compound Name4,4-diethoxybut-1-yne
PubChem CID11051761
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4,4-diethoxybut-1-yne
SMILESC#CCC(OCC)OCC
InChIInChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h1,8H,5-7H2,2-3H3
InChIKeyYIUIBFPHUMLIBP-UHFFFAOYSA-N
XLogP1.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4-diethoxybut-1-yne 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 4,4-diethoxybut-1-yne?
The IUPAC name of 4,4-diethoxybut-1-yne (CID 11051761) is 4,4-diethoxybut-1-yne.
What is the SMILES notation for 4,4-diethoxybut-1-yne?
The canonical SMILES for 4,4-diethoxybut-1-yne is C#CCC(OCC)OCC.
What is the InChIKey of 4,4-diethoxybut-1-yne?
The InChIKey is YIUIBFPHUMLIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7-8(9-5-2)10-6-3/h1,8H,5-7H2,2-3H3.
What are the key properties of 4,4-diethoxybut-1-yne?
4,4-diethoxybut-1-yne has a molecular weight of 142.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxybut-1-yne is sourced from PubChem (CID 11051761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).