cyclopentyl 2,6-dimethylbenzenecarboperoxoate

C14H18O3 — CID 173265603

IUPACcyclopentyl 2,6-dimethylbenzenecarboperoxoate
SMILESCc1cccc(C)c1C(=O)OOC1CCCC1
InChIInChI=1S/C14H18O3/c1-10-6-5-7-11(2)13(10)14(15)17-16-12-8-3-4-9-12/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyBMIJQKXWGWFCFP-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.33
Rot. Bonds3

About cyclopentyl 2,6-dimethylbenzenecarboperoxoate

cyclopentyl 2,6-dimethylbenzenecarboperoxoate (PubChem CID 173265603) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is cyclopentyl 2,6-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclopentyl 2,6-dimethylbenzenecarboperoxoate
PubChem CID173265603
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namecyclopentyl 2,6-dimethylbenzenecarboperoxoate
SMILESCc1cccc(C)c1C(=O)OOC1CCCC1
InChIInChI=1S/C14H18O3/c1-10-6-5-7-11(2)13(10)14(15)17-16-12-8-3-4-9-12/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyBMIJQKXWGWFCFP-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.33
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

cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173265630
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
cyclohexyl benzenecarboperoxoate
CID 154097275
[2-(2-methylbenzoyl)peroxycyclohexyl] 2-methylbenzenecarboperoxoate
CID 173265290
[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
CID 170939218
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
cyclopentyl-(2,6-dimethylphenyl)methanone
CID 24724167
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
cyclohexyl-[2-(2,6-dimethylbenzoyl)oxyethyl]-dimethylazanium
CID 71522404
cyclopentylmethyl 2-amino-6-methylbenzoate
CID 61343221
1-(2-cyclopentyloxy-3-methylphenyl)ethanone
CID 82079338
cyclododecyl 2-ethoxybenzenecarboperoxoate
CID 173265751

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2,6-dimethylbenzenecarboperoxoate?
The IUPAC name of cyclopentyl 2,6-dimethylbenzenecarboperoxoate (CID 173265603) is cyclopentyl 2,6-dimethylbenzenecarboperoxoate.
What is the SMILES notation for cyclopentyl 2,6-dimethylbenzenecarboperoxoate?
The canonical SMILES for cyclopentyl 2,6-dimethylbenzenecarboperoxoate is Cc1cccc(C)c1C(=O)OOC1CCCC1.
What is the InChIKey of cyclopentyl 2,6-dimethylbenzenecarboperoxoate?
The InChIKey is BMIJQKXWGWFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-6-5-7-11(2)13(10)14(15)17-16-12-8-3-4-9-12/h5-7,12H,3-4,8-9H2,1-2H3.
What are the key properties of cyclopentyl 2,6-dimethylbenzenecarboperoxoate?
cyclopentyl 2,6-dimethylbenzenecarboperoxoate has a molecular weight of 234.30 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2,6-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).