prop-2-ynyl 2-methylbenzenecarboperoxoate

C11H10O3 — CID 174519881

IUPACprop-2-ynyl 2-methylbenzenecarboperoxoate
SMILESC#CCOOC(=O)c1ccccc1C
InChIInChI=1S/C11H10O3/c1-3-8-13-14-11(12)10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3
InChIKeyWVIRLCCGSZYXAW-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.72
Rot. Bonds3

About prop-2-ynyl 2-methylbenzenecarboperoxoate

prop-2-ynyl 2-methylbenzenecarboperoxoate (PubChem CID 174519881) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is prop-2-ynyl 2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-methylbenzenecarboperoxoate
PubChem CID174519881
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Nameprop-2-ynyl 2-methylbenzenecarboperoxoate
SMILESC#CCOOC(=O)c1ccccc1C
InChIInChI=1S/C11H10O3/c1-3-8-13-14-11(12)10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3
InChIKeyWVIRLCCGSZYXAW-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
2,2,2-trifluoroethyl 2-methylbenzenecarboperoxoate
CID 174860800
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
hept-6-ynyl 2-methylbenzoate
CID 75450728
bis[(2-methylbenzoyl)peroxy]phosphoryl 2-methylbenzenecarboperoxoate
CID 87127144
bromo 2-methylbenzoate
CID 67185739
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethane;methane;methyl 2-methylbenzoate
CID 168902289
propyl 2-methylbenzoate
CID 23432654
1,3-dimethoxypropan-2-yl 2-methylbenzoate
CID 141353535
(2-methylbenzoyl)peroxy 3-tert-butyl-2-methylbenzenecarboperoxoate
CID 54074051
nitroso 2-methylbenzoate
CID 175187431

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-methylbenzenecarboperoxoate?
The IUPAC name of prop-2-ynyl 2-methylbenzenecarboperoxoate (CID 174519881) is prop-2-ynyl 2-methylbenzenecarboperoxoate.
What is the SMILES notation for prop-2-ynyl 2-methylbenzenecarboperoxoate?
The canonical SMILES for prop-2-ynyl 2-methylbenzenecarboperoxoate is C#CCOOC(=O)c1ccccc1C.
What is the InChIKey of prop-2-ynyl 2-methylbenzenecarboperoxoate?
The InChIKey is WVIRLCCGSZYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-8-13-14-11(12)10-7-5-4-6-9(10)2/h1,4-7H,8H2,2H3.
What are the key properties of prop-2-ynyl 2-methylbenzenecarboperoxoate?
prop-2-ynyl 2-methylbenzenecarboperoxoate has a molecular weight of 190.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-methylbenzenecarboperoxoate is sourced from PubChem (CID 174519881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).