3-ethylpentan-3-yl benzenecarboperoxoate

C14H20O3 — CID 101304466

IUPAC3-ethylpentan-3-yl benzenecarboperoxoate
SMILESCCC(CC)(CC)OOC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-4-14(5-2,6-3)17-16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyONRBVXXFEQTHDW-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.74
Rot. Bonds6

About 3-ethylpentan-3-yl benzenecarboperoxoate

3-ethylpentan-3-yl benzenecarboperoxoate (PubChem CID 101304466) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-ethylpentan-3-yl benzenecarboperoxoate.

Molecular Properties

Compound Name3-ethylpentan-3-yl benzenecarboperoxoate
PubChem CID101304466
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-ethylpentan-3-yl benzenecarboperoxoate
SMILESCCC(CC)(CC)OOC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-4-14(5-2,6-3)17-16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyONRBVXXFEQTHDW-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.74
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

3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
CID 21188236
benzene;(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;2-hydroperoxy-2-methylpropane
CID 174814619
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
argon;benzoyl benzenecarboperoxoate
CID 161437596
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl benzenecarboperoxoate?
The IUPAC name of 3-ethylpentan-3-yl benzenecarboperoxoate (CID 101304466) is 3-ethylpentan-3-yl benzenecarboperoxoate.
What is the SMILES notation for 3-ethylpentan-3-yl benzenecarboperoxoate?
The canonical SMILES for 3-ethylpentan-3-yl benzenecarboperoxoate is CCC(CC)(CC)OOC(=O)c1ccccc1.
What is the InChIKey of 3-ethylpentan-3-yl benzenecarboperoxoate?
The InChIKey is ONRBVXXFEQTHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-14(5-2,6-3)17-16-13(15)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3.
What are the key properties of 3-ethylpentan-3-yl benzenecarboperoxoate?
3-ethylpentan-3-yl benzenecarboperoxoate has a molecular weight of 236.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl benzenecarboperoxoate is sourced from PubChem (CID 101304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).