(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate

C19H28O4 — CID 173265590

IUPAC(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
SMILESCCOc1ccc(C(=O)OOC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28O4/c1-5-21-16-10-6-14(7-11-16)18(20)23-22-17-12-8-15(9-13-17)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-13H2,1-4H3
InChIKeySCZWJHFJRQQAJG-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.78
Rot. Bonds5

About (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate

(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate (PubChem CID 173265590) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
PubChem CID173265590
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
SMILESCCOc1ccc(C(=O)OOC2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C19H28O4/c1-5-21-16-10-6-14(7-11-16)18(20)23-22-17-12-8-15(9-13-17)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-13H2,1-4H3
InChIKeySCZWJHFJRQQAJG-UHFFFAOYSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate 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

(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173267610
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 55328831
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate (CID 173265590) is (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate is CCOc1ccc(C(=O)OOC2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate?
The InChIKey is SCZWJHFJRQQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-21-16-10-6-14(7-11-16)18(20)23-22-17-12-8-15(9-13-17)19(2,3)4/h6-7,10-11,15,17H,5,8-9,12-13H2,1-4H3.
What are the key properties of (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate?
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate has a molecular weight of 320.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate is sourced from PubChem (CID 173265590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).