1-ethoxybut-2-yne

C6H10O — CID 11768503

IUPAC1-ethoxybut-2-yne
SMILESCC#CCOCC
InChIInChI=1S/C6H10O/c1-3-5-6-7-4-2/h4,6H2,1-2H3
InChIKeyBNJNNJOSXKNGCQ-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.05
Rot. Bonds2

About 1-ethoxybut-2-yne

1-ethoxybut-2-yne (PubChem CID 11768503) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 1-ethoxybut-2-yne.

Molecular Properties

Compound Name1-ethoxybut-2-yne
PubChem CID11768503
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name1-ethoxybut-2-yne
SMILESCC#CCOCC
InChIInChI=1S/C6H10O/c1-3-5-6-7-4-2/h4,6H2,1-2H3
InChIKeyBNJNNJOSXKNGCQ-UHFFFAOYSA-N
XLogP1.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxybut-2-yne?
The IUPAC name of 1-ethoxybut-2-yne (CID 11768503) is 1-ethoxybut-2-yne.
What is the SMILES notation for 1-ethoxybut-2-yne?
The canonical SMILES for 1-ethoxybut-2-yne is CC#CCOCC.
What is the InChIKey of 1-ethoxybut-2-yne?
The InChIKey is BNJNNJOSXKNGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-5-6-7-4-2/h4,6H2,1-2H3.
What are the key properties of 1-ethoxybut-2-yne?
1-ethoxybut-2-yne has a molecular weight of 98.14 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybut-2-yne is sourced from PubChem (CID 11768503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).