(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

C19H28O3 — CID 173265879

IUPAC(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(C)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O3/c1-13-6-7-14(2)17(12-13)21-22-18(20)15-8-10-16(11-9-15)19(3,4)5/h8-11,13-14,17H,6-7,12H2,1-5H3
InChIKeyCMXBBKNMTQVKSK-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.90
Rot. Bonds3

About (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate

(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (PubChem CID 173265879) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
PubChem CID173265879
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
SMILESCC1CCC(C)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C19H28O3/c1-13-6-7-14(2)17(12-13)21-22-18(20)15-8-10-16(11-9-15)19(3,4)5/h8-11,13-14,17H,6-7,12H2,1-5H3
InChIKeyCMXBBKNMTQVKSK-UHFFFAOYSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.90
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

(2,5-dimethylcyclohexyl) benzenecarboperoxoate
CID 173267202
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
[2-(4-tert-butylbenzoyl)peroxy-2,5-dimethylcyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173265570
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
(3,3,5-trimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173265224
phosphono 4-tert-butylbenzenecarboperoxoate
CID 162716702
(3,4-dimethylcyclohexyl) 4-trimethylsilylbenzenecarboperoxoate
CID 173267680
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(2-methylcyclohexyl) 4-[bis(ethenyl)-methylsilyl]benzenecarboperoxoate
CID 173265914
CID 67550053
CID 67550053

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The IUPAC name of (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate (CID 173265879) is (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate.
What is the SMILES notation for (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The canonical SMILES for (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is CC1CCC(C)C(OOC(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
The InChIKey is CMXBBKNMTQVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-13-6-7-14(2)17(12-13)21-22-18(20)15-8-10-16(11-9-15)19(3,4)5/h8-11,13-14,17H,6-7,12H2,1-5H3.
What are the key properties of (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate?
(2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate has a molecular weight of 304.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylcyclohexyl) 4-tert-butylbenzenecarboperoxoate is sourced from PubChem (CID 173265879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).