3-ethylhexan-3-yl benzenecarboperoxoate

C15H22O3 — CID 101304467

IUPAC3-ethylhexan-3-yl benzenecarboperoxoate
SMILESCCCC(CC)(CC)OOC(=O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-4-12-15(5-2,6-3)18-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3
InChIKeyFZQFDYYKSSBKAI-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.13
Rot. Bonds7

About 3-ethylhexan-3-yl benzenecarboperoxoate

3-ethylhexan-3-yl benzenecarboperoxoate (PubChem CID 101304467) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-ethylhexan-3-yl benzenecarboperoxoate.

Molecular Properties

Compound Name3-ethylhexan-3-yl benzenecarboperoxoate
PubChem CID101304467
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-ethylhexan-3-yl benzenecarboperoxoate
SMILESCCCC(CC)(CC)OOC(=O)c1ccccc1
InChIInChI=1S/C15H22O3/c1-4-12-15(5-2,6-3)18-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3
InChIKeyFZQFDYYKSSBKAI-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.13
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-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
(5-benzoylperoxy-2,5-dimethylhexan-2-yl) benzenecarboperoxoate;butan-2-one
CID 163527155
butane;2-phenylpropan-2-yl benzenecarboperoxoate
CID 174772868
(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
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559
tert-butyl 4-benzoylbenzenecarboperoxoate
CID 13494638
benzenecarboperoxoic acid;tert-butyl benzenecarboperoxoate
CID 87085937

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexan-3-yl benzenecarboperoxoate?
The IUPAC name of 3-ethylhexan-3-yl benzenecarboperoxoate (CID 101304467) is 3-ethylhexan-3-yl benzenecarboperoxoate.
What is the SMILES notation for 3-ethylhexan-3-yl benzenecarboperoxoate?
The canonical SMILES for 3-ethylhexan-3-yl benzenecarboperoxoate is CCCC(CC)(CC)OOC(=O)c1ccccc1.
What is the InChIKey of 3-ethylhexan-3-yl benzenecarboperoxoate?
The InChIKey is FZQFDYYKSSBKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-12-15(5-2,6-3)18-17-14(16)13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 3-ethylhexan-3-yl benzenecarboperoxoate?
3-ethylhexan-3-yl benzenecarboperoxoate has a molecular weight of 250.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexan-3-yl benzenecarboperoxoate is sourced from PubChem (CID 101304467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).