(2,5-dimethylcyclohexyl) benzenecarboperoxoate

C15H20O3 — CID 173267202

IUPAC(2,5-dimethylcyclohexyl) benzenecarboperoxoate
SMILESCC1CCC(C)C(OOC(=O)c2ccccc2)C1
InChIInChI=1S/C15H20O3/c1-11-8-9-12(2)14(10-11)17-18-15(16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyVIOQQROJHYOOJT-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.60
Rot. Bonds3

About (2,5-dimethylcyclohexyl) benzenecarboperoxoate

(2,5-dimethylcyclohexyl) benzenecarboperoxoate (PubChem CID 173267202) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2,5-dimethylcyclohexyl) benzenecarboperoxoate.

Molecular Properties

Compound Name(2,5-dimethylcyclohexyl) benzenecarboperoxoate
PubChem CID173267202
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2,5-dimethylcyclohexyl) benzenecarboperoxoate
SMILESCC1CCC(C)C(OOC(=O)c2ccccc2)C1
InChIInChI=1S/C15H20O3/c1-11-8-9-12(2)14(10-11)17-18-15(16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyVIOQQROJHYOOJT-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.60
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

(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265879
(3,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173269779
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
cyclohexyl benzenecarboperoxoate
CID 154097275
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
benzoic acid;methylcyclopentane
CID 68907828

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylcyclohexyl) benzenecarboperoxoate?
The IUPAC name of (2,5-dimethylcyclohexyl) benzenecarboperoxoate (CID 173267202) is (2,5-dimethylcyclohexyl) benzenecarboperoxoate.
What is the SMILES notation for (2,5-dimethylcyclohexyl) benzenecarboperoxoate?
The canonical SMILES for (2,5-dimethylcyclohexyl) benzenecarboperoxoate is CC1CCC(C)C(OOC(=O)c2ccccc2)C1.
What is the InChIKey of (2,5-dimethylcyclohexyl) benzenecarboperoxoate?
The InChIKey is VIOQQROJHYOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-8-9-12(2)14(10-11)17-18-15(16)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3.
What are the key properties of (2,5-dimethylcyclohexyl) benzenecarboperoxoate?
(2,5-dimethylcyclohexyl) benzenecarboperoxoate has a molecular weight of 248.32 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylcyclohexyl) benzenecarboperoxoate is sourced from PubChem (CID 173267202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).