tert-butyl 3-ethynylbenzoate

C13H14O2 — CID 71743555

IUPACtert-butyl 3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H14O2/c1-5-10-7-6-8-11(9-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3
InChIKeySSDAUMHJIKPITN-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl 3-ethynylbenzoate

tert-butyl 3-ethynylbenzoate (PubChem CID 71743555) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl 3-ethynylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-ethynylbenzoate
PubChem CID71743555
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Nametert-butyl 3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H14O2/c1-5-10-7-6-8-11(9-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3
InChIKeySSDAUMHJIKPITN-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynylbenzoate?
The IUPAC name of tert-butyl 3-ethynylbenzoate (CID 71743555) is tert-butyl 3-ethynylbenzoate.
What is the SMILES notation for tert-butyl 3-ethynylbenzoate?
The canonical SMILES for tert-butyl 3-ethynylbenzoate is C#Cc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-ethynylbenzoate?
The InChIKey is SSDAUMHJIKPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-5-10-7-6-8-11(9-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3.
What are the key properties of tert-butyl 3-ethynylbenzoate?
tert-butyl 3-ethynylbenzoate has a molecular weight of 202.25 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynylbenzoate is sourced from PubChem (CID 71743555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).