2-phenylbutan-2-yl ethaneperoxoate

C12H16O3 — CID 167293135

IUPAC2-phenylbutan-2-yl ethaneperoxoate
SMILESCCC(C)(OOC(C)=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-4-12(3,15-14-10(2)13)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyFVIAXBUJHXPRRJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.81
Rot. Bonds4

About 2-phenylbutan-2-yl ethaneperoxoate

2-phenylbutan-2-yl ethaneperoxoate (PubChem CID 167293135) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-phenylbutan-2-yl ethaneperoxoate.

Molecular Properties

Compound Name2-phenylbutan-2-yl ethaneperoxoate
PubChem CID167293135
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-phenylbutan-2-yl ethaneperoxoate
SMILESCCC(C)(OOC(C)=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-4-12(3,15-14-10(2)13)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyFVIAXBUJHXPRRJ-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[3-[3-(2-phenylbutan-2-ylperoxy)pentan-3-ylperoxy]pentan-3-ylperoxy]butan-2-ylbenzene
CID 171749540
2-[2-[2-[2-(2-phenylbutan-2-ylperoxy)butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylperoxy]butan-2-ylbenzene
CID 171749550
2-hydroperoxybutan-2-ylbenzene
CID 15510207
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
2-(4-benzoylphenyl)butan-2-yl (2-methylpropan-2-yl)oxy carbonate
CID 139777636
2-phenylpent-4-en-2-yl acetate
CID 15164764
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
(3-ethyl-3-phenylpentyl) acetate
CID 142276896
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496

Frequently Asked Questions

What is the IUPAC name of 2-phenylbutan-2-yl ethaneperoxoate?
The IUPAC name of 2-phenylbutan-2-yl ethaneperoxoate (CID 167293135) is 2-phenylbutan-2-yl ethaneperoxoate.
What is the SMILES notation for 2-phenylbutan-2-yl ethaneperoxoate?
The canonical SMILES for 2-phenylbutan-2-yl ethaneperoxoate is CCC(C)(OOC(C)=O)c1ccccc1.
What is the InChIKey of 2-phenylbutan-2-yl ethaneperoxoate?
The InChIKey is FVIAXBUJHXPRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-12(3,15-14-10(2)13)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3.
What are the key properties of 2-phenylbutan-2-yl ethaneperoxoate?
2-phenylbutan-2-yl ethaneperoxoate has a molecular weight of 208.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbutan-2-yl ethaneperoxoate is sourced from PubChem (CID 167293135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).