(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

C18H26O3 — CID 173266059

IUPAC(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H26O3/c1-13-5-11-16(12-6-13)20-21-17(19)14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyGCJHFAKUTIQUGS-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.65
Rot. Bonds3

About (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (PubChem CID 173266059) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
PubChem CID173266059
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H26O3/c1-13-5-11-16(12-6-13)20-21-17(19)14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyGCJHFAKUTIQUGS-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.65
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

cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265224
(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265879
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173265570
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173267610
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
(3,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173269779
(3,4-dimethylcyclohexyl) 4-trimethylsilylbenzenecarboperoxoate
CID 173267680

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (CID 173266059) is (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is CC1CCC(OOC(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The InChIKey is GCJHFAKUTIQUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-13-5-11-16(12-6-13)20-21-17(19)14-7-9-15(10-8-14)18(2,3)4/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate has a molecular weight of 290.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173266059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).