but-3-ynyl acetate

C6H8O2 — CID 3262842

IUPACbut-3-ynyl acetate
SMILESC#CCCOC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h1H,4-5H2,2H3
InChIKeySNGNSVDRPMTMGW-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.57
Rot. Bonds2

About but-3-ynyl acetate

but-3-ynyl acetate (PubChem CID 3262842) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is but-3-ynyl acetate.

Molecular Properties

Compound Namebut-3-ynyl acetate
PubChem CID3262842
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namebut-3-ynyl acetate
SMILESC#CCCOC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h1H,4-5H2,2H3
InChIKeySNGNSVDRPMTMGW-UHFFFAOYSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-3-ynyl acetate 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 but-3-ynyl acetate?
The IUPAC name of but-3-ynyl acetate (CID 3262842) is but-3-ynyl acetate.
What is the SMILES notation for but-3-ynyl acetate?
The canonical SMILES for but-3-ynyl acetate is C#CCCOC(C)=O.
What is the InChIKey of but-3-ynyl acetate?
The InChIKey is SNGNSVDRPMTMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h1H,4-5H2,2H3.
What are the key properties of but-3-ynyl acetate?
but-3-ynyl acetate has a molecular weight of 112.13 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl acetate is sourced from PubChem (CID 3262842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).