benzyl 2-prop-2-ynoxyethaneperoxoate

C12H12O4 — CID 150274191

IUPACbenzyl 2-prop-2-ynoxyethaneperoxoate
SMILESC#CCOCC(=O)OOCc1ccccc1
InChIInChI=1S/C12H12O4/c1-2-8-14-10-12(13)16-15-9-11-6-4-3-5-7-11/h1,3-7H,8-10H2
InChIKeyGEEXPJGQXMSWIP-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.31
Rot. Bonds6

About benzyl 2-prop-2-ynoxyethaneperoxoate

benzyl 2-prop-2-ynoxyethaneperoxoate (PubChem CID 150274191) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is benzyl 2-prop-2-ynoxyethaneperoxoate.

Molecular Properties

Compound Namebenzyl 2-prop-2-ynoxyethaneperoxoate
PubChem CID150274191
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namebenzyl 2-prop-2-ynoxyethaneperoxoate
SMILESC#CCOCC(=O)OOCc1ccccc1
InChIInChI=1S/C12H12O4/c1-2-8-14-10-12(13)16-15-9-11-6-4-3-5-7-11/h1,3-7H,8-10H2
InChIKeyGEEXPJGQXMSWIP-UHFFFAOYSA-N
XLogP1.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-prop-2-ynoxyethaneperoxoate?
The IUPAC name of benzyl 2-prop-2-ynoxyethaneperoxoate (CID 150274191) is benzyl 2-prop-2-ynoxyethaneperoxoate.
What is the SMILES notation for benzyl 2-prop-2-ynoxyethaneperoxoate?
The canonical SMILES for benzyl 2-prop-2-ynoxyethaneperoxoate is C#CCOCC(=O)OOCc1ccccc1.
What is the InChIKey of benzyl 2-prop-2-ynoxyethaneperoxoate?
The InChIKey is GEEXPJGQXMSWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-8-14-10-12(13)16-15-9-11-6-4-3-5-7-11/h1,3-7H,8-10H2.
What are the key properties of benzyl 2-prop-2-ynoxyethaneperoxoate?
benzyl 2-prop-2-ynoxyethaneperoxoate has a molecular weight of 220.22 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-prop-2-ynoxyethaneperoxoate is sourced from PubChem (CID 150274191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).