cyclopentyl 3,4-dimethylbenzenecarboperoxoate

C14H18O3 — CID 173266122

IUPACcyclopentyl 3,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2CCCC2)cc1C
InChIInChI=1S/C14H18O3/c1-10-7-8-12(9-11(10)2)14(15)17-16-13-5-3-4-6-13/h7-9,13H,3-6H2,1-2H3
InChIKeyHBZUPBRKLILJAI-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.33
Rot. Bonds3

About cyclopentyl 3,4-dimethylbenzenecarboperoxoate

cyclopentyl 3,4-dimethylbenzenecarboperoxoate (PubChem CID 173266122) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is cyclopentyl 3,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Namecyclopentyl 3,4-dimethylbenzenecarboperoxoate
PubChem CID173266122
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namecyclopentyl 3,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2CCCC2)cc1C
InChIInChI=1S/C14H18O3/c1-10-7-8-12(9-11(10)2)14(15)17-16-13-5-3-4-6-13/h7-9,13H,3-6H2,1-2H3
InChIKeyHBZUPBRKLILJAI-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'}

Analyze cyclopentyl 3,4-dimethylbenzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
cyclopentyl 3,5-dimethoxybenzenecarboperoxoate
CID 173267647
cyclododecyl 2,4,6-trimethylbenzenecarboperoxoate
CID 173265630
cyclopentyl 4-propan-2-yloxybenzenecarboperoxoate
CID 173265927
cyclohexyl benzenecarboperoxoate
CID 154097275
cyclohexyl 3-phenylbenzenecarboperoxoate
CID 173265257
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
chloro 3,4-dimethylbenzoate
CID 174727966

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3,4-dimethylbenzenecarboperoxoate?
The IUPAC name of cyclopentyl 3,4-dimethylbenzenecarboperoxoate (CID 173266122) is cyclopentyl 3,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for cyclopentyl 3,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for cyclopentyl 3,4-dimethylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC2CCCC2)cc1C.
What is the InChIKey of cyclopentyl 3,4-dimethylbenzenecarboperoxoate?
The InChIKey is HBZUPBRKLILJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10-7-8-12(9-11(10)2)14(15)17-16-13-5-3-4-6-13/h7-9,13H,3-6H2,1-2H3.
What are the key properties of cyclopentyl 3,4-dimethylbenzenecarboperoxoate?
cyclopentyl 3,4-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 3,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).