(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

C20H30O3 — CID 173265224

IUPAC(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)C1
InChIInChI=1S/C20H30O3/c1-14-11-17(13-20(5,6)12-14)22-23-18(21)15-7-9-16(10-8-15)19(2,3)4/h7-10,14,17H,11-13H2,1-6H3
InChIKeyHXQUYADTKZVQTE-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.29
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (PubChem CID 173265224) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
PubChem CID173265224
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)C1
InChIInChI=1S/C20H30O3/c1-14-11-17(13-20(5,6)12-14)22-23-18(21)15-7-9-16(10-8-15)19(2,3)4/h7-10,14,17H,11-13H2,1-6H3
InChIKeyHXQUYADTKZVQTE-UHFFFAOYSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.29
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

(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173265840
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
(3,3,5-trimethylcyclohexyl) 4-[bis(ethenyl)-methylsilyl]benzenecarboperoxoate
CID 173267753
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
CID 68723546
(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265879
[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173265570
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
(3,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173269779
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188
(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
CID 107265580
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
CID 104783924

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (CID 173265224) is (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is CC1CC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The InChIKey is HXQUYADTKZVQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-11-17(13-20(5,6)12-14)22-23-18(21)15-7-9-16(10-8-15)19(2,3)4/h7-10,14,17H,11-13H2,1-6H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate has a molecular weight of 318.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173265224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).