2-methylbutan-2-yl 2-phenoxyethaneperoxoate

C13H18O4 — CID 25263513

IUPAC2-methylbutan-2-yl 2-phenoxyethaneperoxoate
SMILESCCC(C)(C)OOC(=O)COc1ccccc1
InChIInChI=1S/C13H18O4/c1-4-13(2,3)17-16-12(14)10-15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyPQACISFNSXHXIP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.73
Rot. Bonds6

About 2-methylbutan-2-yl 2-phenoxyethaneperoxoate

2-methylbutan-2-yl 2-phenoxyethaneperoxoate (PubChem CID 25263513) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-phenoxyethaneperoxoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-phenoxyethaneperoxoate
PubChem CID25263513
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-methylbutan-2-yl 2-phenoxyethaneperoxoate
SMILESCCC(C)(C)OOC(=O)COc1ccccc1
InChIInChI=1S/C13H18O4/c1-4-13(2,3)17-16-12(14)10-15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKeyPQACISFNSXHXIP-UHFFFAOYSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenoxyethaneperoxoate
CID 57363881
chloromethane;2-phenoxyacetic acid
CID 157255542
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
(2-phenoxyacetyl) butanoate
CID 91385395
propan-2-yl 2-phenoxyacetate
CID 11367560
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
chlorosulfonyl 2-phenoxyacetate
CID 87253994
N-(2-hydroxy-2-methylbutyl)-2-phenoxyacetamide
CID 65114465
carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 158631937
2-ethylbutanoic acid;2-phenoxyacetic acid
CID 69343570
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-phenoxyethaneperoxoate?
The IUPAC name of 2-methylbutan-2-yl 2-phenoxyethaneperoxoate (CID 25263513) is 2-methylbutan-2-yl 2-phenoxyethaneperoxoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-phenoxyethaneperoxoate?
The canonical SMILES for 2-methylbutan-2-yl 2-phenoxyethaneperoxoate is CCC(C)(C)OOC(=O)COc1ccccc1.
What is the InChIKey of 2-methylbutan-2-yl 2-phenoxyethaneperoxoate?
The InChIKey is PQACISFNSXHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-13(2,3)17-16-12(14)10-15-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 2-phenoxyethaneperoxoate?
2-methylbutan-2-yl 2-phenoxyethaneperoxoate has a molecular weight of 238.28 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-phenoxyethaneperoxoate is sourced from PubChem (CID 25263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).