prop-2-ynoyl 2-tert-butylbenzoate

C14H14O3 — CID 175005109

IUPACprop-2-ynoyl 2-tert-butylbenzoate
SMILESC#CC(=O)OC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C14H14O3/c1-5-12(15)17-13(16)10-8-6-7-9-11(10)14(2,3)4/h1,6-9H,2-4H3
InChIKeyFYAKZTYXLHPKTG-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.30
Rot. Bonds1

About prop-2-ynoyl 2-tert-butylbenzoate

prop-2-ynoyl 2-tert-butylbenzoate (PubChem CID 175005109) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is prop-2-ynoyl 2-tert-butylbenzoate.

Molecular Properties

Compound Nameprop-2-ynoyl 2-tert-butylbenzoate
PubChem CID175005109
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Nameprop-2-ynoyl 2-tert-butylbenzoate
SMILESC#CC(=O)OC(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C14H14O3/c1-5-12(15)17-13(16)10-8-6-7-9-11(10)14(2,3)4/h1,6-9H,2-4H3
InChIKeyFYAKZTYXLHPKTG-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 prop-2-ynoyl 2-tert-butylbenzoate?
The IUPAC name of prop-2-ynoyl 2-tert-butylbenzoate (CID 175005109) is prop-2-ynoyl 2-tert-butylbenzoate.
What is the SMILES notation for prop-2-ynoyl 2-tert-butylbenzoate?
The canonical SMILES for prop-2-ynoyl 2-tert-butylbenzoate is C#CC(=O)OC(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of prop-2-ynoyl 2-tert-butylbenzoate?
The InChIKey is FYAKZTYXLHPKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-5-12(15)17-13(16)10-8-6-7-9-11(10)14(2,3)4/h1,6-9H,2-4H3.
What are the key properties of prop-2-ynoyl 2-tert-butylbenzoate?
prop-2-ynoyl 2-tert-butylbenzoate has a molecular weight of 230.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynoyl 2-tert-butylbenzoate is sourced from PubChem (CID 175005109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).