ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate

C14H14O4 — CID 173308591

IUPACethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate
SMILESC#COC(=O)C=COOC(C)(C)c1ccccc1
InChIInChI=1S/C14H14O4/c1-4-16-13(15)10-11-17-18-14(2,3)12-8-6-5-7-9-12/h1,5-11H,2-3H3
InChIKeyODRDBWAMMPCVGA-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.52
Rot. Bonds5

About ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate

ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate (PubChem CID 173308591) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Nameethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate
PubChem CID173308591
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate
SMILESC#COC(=O)C=COOC(C)(C)c1ccccc1
InChIInChI=1S/C14H14O4/c1-4-16-13(15)10-11-17-18-14(2,3)12-8-6-5-7-9-12/h1,5-11H,2-3H3
InChIKeyODRDBWAMMPCVGA-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
ethynyl 2-methyl-2-(3-methylphenyl)propanoate
CID 20820081
(2-methylpropan-2-yl)oxy benzenecarboperoxoate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174533693
zinc;bis(2-methylprop-2-enoate);2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175350674
tert-butyl 2-methylprop-2-eneperoxoate;2-phenylpropan-2-yl prop-2-eneperoxoate
CID 159540021
[diphenyl(2-phenylpropan-2-ylperoxy)methyl]benzene
CID 13066047
dichlorozinc;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174507938
2-carboxyoxyethyl 4-methyl-3-(2-phenylpropan-2-ylperoxy)pent-2-enoate
CID 88652269
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868

Frequently Asked Questions

What is the IUPAC name of ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate?
The IUPAC name of ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate (CID 173308591) is ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate is C#COC(=O)C=COOC(C)(C)c1ccccc1.
What is the InChIKey of ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate?
The InChIKey is ODRDBWAMMPCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-4-16-13(15)10-11-17-18-14(2,3)12-8-6-5-7-9-12/h1,5-11H,2-3H3.
What are the key properties of ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate?
ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 3-(2-phenylpropan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 173308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).