prop-2-ynyl 2-acetyloxy-2-phenylacetate

C13H12O4 — CID 10911413

IUPACprop-2-ynyl 2-acetyloxy-2-phenylacetate
SMILESC#CCOC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H12O4/c1-3-9-16-13(15)12(17-10(2)14)11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3
InChIKeyWDNXYCFUSSQPGN-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.47
Rot. Bonds4

About prop-2-ynyl 2-acetyloxy-2-phenylacetate

prop-2-ynyl 2-acetyloxy-2-phenylacetate (PubChem CID 10911413) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is prop-2-ynyl 2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-acetyloxy-2-phenylacetate
PubChem CID10911413
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Nameprop-2-ynyl 2-acetyloxy-2-phenylacetate
SMILESC#CCOC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H12O4/c1-3-9-16-13(15)12(17-10(2)14)11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3
InChIKeyWDNXYCFUSSQPGN-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
prop-2-ynyl 2-phenylbutanoate
CID 78790069
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
2,2,3,3,4,4,4-heptafluorobutyl 2-acetyloxy-2-phenylacetate
CID 101257070
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
benzhydryl acetate;hydrazine
CID 122610283
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-acetyloxy-2-phenylacetate?
The IUPAC name of prop-2-ynyl 2-acetyloxy-2-phenylacetate (CID 10911413) is prop-2-ynyl 2-acetyloxy-2-phenylacetate.
What is the SMILES notation for prop-2-ynyl 2-acetyloxy-2-phenylacetate?
The canonical SMILES for prop-2-ynyl 2-acetyloxy-2-phenylacetate is C#CCOC(=O)C(OC(C)=O)c1ccccc1.
What is the InChIKey of prop-2-ynyl 2-acetyloxy-2-phenylacetate?
The InChIKey is WDNXYCFUSSQPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-9-16-13(15)12(17-10(2)14)11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3.
What are the key properties of prop-2-ynyl 2-acetyloxy-2-phenylacetate?
prop-2-ynyl 2-acetyloxy-2-phenylacetate has a molecular weight of 232.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 10911413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).