cyclohexyl 3-phenylbenzenecarboperoxoate

C19H20O3 — CID 173265257

IUPACcyclohexyl 3-phenylbenzenecarboperoxoate
SMILESO=C(OOC1CCCCC1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H20O3/c20-19(22-21-18-12-5-2-6-13-18)17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2
InChIKeyYKCHBLIRGFHTBV-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.77
Rot. Bonds4

About cyclohexyl 3-phenylbenzenecarboperoxoate

cyclohexyl 3-phenylbenzenecarboperoxoate (PubChem CID 173265257) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is cyclohexyl 3-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclohexyl 3-phenylbenzenecarboperoxoate
PubChem CID173265257
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namecyclohexyl 3-phenylbenzenecarboperoxoate
SMILESO=C(OOC1CCCCC1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H20O3/c20-19(22-21-18-12-5-2-6-13-18)17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2
InChIKeyYKCHBLIRGFHTBV-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.77
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 benzenecarboperoxoate
CID 154097275
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
[2,5-dimethyl-2-(3-phenylbenzoyl)peroxycyclohexyl] 3-phenylbenzenecarboperoxoate
CID 173267930
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
CID 91060627
cyclohexyl 3-bromobenzoate
CID 59510745
cyclohexyl 3-isocyanobenzoate
CID 101028151
phenyl 3-cyclohexylbenzoate
CID 67161898

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-phenylbenzenecarboperoxoate?
The IUPAC name of cyclohexyl 3-phenylbenzenecarboperoxoate (CID 173265257) is cyclohexyl 3-phenylbenzenecarboperoxoate.
What is the SMILES notation for cyclohexyl 3-phenylbenzenecarboperoxoate?
The canonical SMILES for cyclohexyl 3-phenylbenzenecarboperoxoate is O=C(OOC1CCCCC1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of cyclohexyl 3-phenylbenzenecarboperoxoate?
The InChIKey is YKCHBLIRGFHTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c20-19(22-21-18-12-5-2-6-13-18)17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2.
What are the key properties of cyclohexyl 3-phenylbenzenecarboperoxoate?
cyclohexyl 3-phenylbenzenecarboperoxoate has a molecular weight of 296.37 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-phenylbenzenecarboperoxoate is sourced from PubChem (CID 173265257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).