cyclohexyl benzenecarboperoxoate

C13H16O3 — CID 154097275

IUPACcyclohexyl benzenecarboperoxoate
SMILESO=C(OOC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H16O3/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyIRBWAJUICVSYMH-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.11
Rot. Bonds3

About cyclohexyl benzenecarboperoxoate

cyclohexyl benzenecarboperoxoate (PubChem CID 154097275) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is cyclohexyl benzenecarboperoxoate.

Molecular Properties

Compound Namecyclohexyl benzenecarboperoxoate
PubChem CID154097275
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namecyclohexyl benzenecarboperoxoate
SMILESO=C(OOC1CCCCC1)c1ccccc1
InChIInChI=1S/C13H16O3/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyIRBWAJUICVSYMH-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.11
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

cyclohexyl 3-phenylbenzenecarboperoxoate
CID 173265257
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
(3,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173269779
cyclopentyl 4-propan-2-yloxybenzenecarboperoxoate
CID 173265927
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
tert-butyl benzenecarboperoxoate;dicyclohexyl benzene-1,2-dicarboxylate
CID 88691683
cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647

Frequently Asked Questions

What is the IUPAC name of cyclohexyl benzenecarboperoxoate?
The IUPAC name of cyclohexyl benzenecarboperoxoate (CID 154097275) is cyclohexyl benzenecarboperoxoate.
What is the SMILES notation for cyclohexyl benzenecarboperoxoate?
The canonical SMILES for cyclohexyl benzenecarboperoxoate is O=C(OOC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexyl benzenecarboperoxoate?
The InChIKey is IRBWAJUICVSYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of cyclohexyl benzenecarboperoxoate?
cyclohexyl benzenecarboperoxoate has a molecular weight of 220.27 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl benzenecarboperoxoate is sourced from PubChem (CID 154097275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).