1-ethoxybut-1-yne

C6H10O — CID 5324105

IUPAC1-ethoxybut-1-yne
SMILESCCC#COCC
InChIInChI=1S/C6H10O/c1-3-5-6-7-4-2/h3-4H2,1-2H3
InChIKeyNUXCHNORRRTFCY-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.39
Rot. Bonds1

About 1-ethoxybut-1-yne

1-ethoxybut-1-yne (PubChem CID 5324105) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 1-ethoxybut-1-yne.

Molecular Properties

Compound Name1-ethoxybut-1-yne
PubChem CID5324105
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name1-ethoxybut-1-yne
SMILESCCC#COCC
InChIInChI=1S/C6H10O/c1-3-5-6-7-4-2/h3-4H2,1-2H3
InChIKeyNUXCHNORRRTFCY-UHFFFAOYSA-N
XLogP1.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-ethoxybut-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 1-ethoxybut-1-yne?
The IUPAC name of 1-ethoxybut-1-yne (CID 5324105) is 1-ethoxybut-1-yne.
What is the SMILES notation for 1-ethoxybut-1-yne?
The canonical SMILES for 1-ethoxybut-1-yne is CCC#COCC.
What is the InChIKey of 1-ethoxybut-1-yne?
The InChIKey is NUXCHNORRRTFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-5-6-7-4-2/h3-4H2,1-2H3.
What are the key properties of 1-ethoxybut-1-yne?
1-ethoxybut-1-yne has a molecular weight of 98.14 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybut-1-yne is sourced from PubChem (CID 5324105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).