tert-butyl but-2-ynoate

C8H12O2 — CID 11480487

IUPACtert-butyl but-2-ynoate
SMILESCC#CC(=O)OC(C)(C)C
InChIInChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h1-4H3
InChIKeySQMITIWFLFJKAL-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.35
Rot. Bonds

About tert-butyl but-2-ynoate

tert-butyl but-2-ynoate (PubChem CID 11480487) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is tert-butyl but-2-ynoate.

Molecular Properties

Compound Nametert-butyl but-2-ynoate
PubChem CID11480487
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nametert-butyl but-2-ynoate
SMILESCC#CC(=O)OC(C)(C)C
InChIInChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h1-4H3
InChIKeySQMITIWFLFJKAL-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl but-2-ynoate 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 tert-butyl but-2-ynoate?
The IUPAC name of tert-butyl but-2-ynoate (CID 11480487) is tert-butyl but-2-ynoate.
What is the SMILES notation for tert-butyl but-2-ynoate?
The canonical SMILES for tert-butyl but-2-ynoate is CC#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl but-2-ynoate?
The InChIKey is SQMITIWFLFJKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h1-4H3.
What are the key properties of tert-butyl but-2-ynoate?
tert-butyl but-2-ynoate has a molecular weight of 140.18 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl but-2-ynoate is sourced from PubChem (CID 11480487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).