tert-butyl prop-2-ynoate

C7H10O2 — CID 543038

IUPACtert-butyl prop-2-ynoate
SMILESC#CC(=O)OC(C)(C)C
InChIInChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKeyXGTPDIIFEPTULX-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.96
Rot. Bonds

About tert-butyl prop-2-ynoate

tert-butyl prop-2-ynoate (PubChem CID 543038) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is tert-butyl prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl prop-2-ynoate
PubChem CID543038
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Nametert-butyl prop-2-ynoate
SMILESC#CC(=O)OC(C)(C)C
InChIInChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKeyXGTPDIIFEPTULX-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.96
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-ynoate?
The IUPAC name of tert-butyl prop-2-ynoate (CID 543038) is tert-butyl prop-2-ynoate.
What is the SMILES notation for tert-butyl prop-2-ynoate?
The canonical SMILES for tert-butyl prop-2-ynoate is C#CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-ynoate?
The InChIKey is XGTPDIIFEPTULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3.
What are the key properties of tert-butyl prop-2-ynoate?
tert-butyl prop-2-ynoate has a molecular weight of 126.15 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-ynoate is sourced from PubChem (CID 543038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).