(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate

C17H24O3 — CID 173266753

IUPAC(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2C(C)CCCC2C)c(C)c1
InChIInChI=1S/C17H24O3/c1-11-8-9-15(14(4)10-11)17(18)20-19-16-12(2)6-5-7-13(16)3/h8-10,12-13,16H,5-7H2,1-4H3
InChIKeyGTMDJMFCOLJRMZ-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.22
Rot. Bonds3

About (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate

(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate (PubChem CID 173266753) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate
PubChem CID173266753
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC2C(C)CCCC2C)c(C)c1
InChIInChI=1S/C17H24O3/c1-11-8-9-15(14(4)10-11)17(18)20-19-16-12(2)6-5-7-13(16)3/h8-10,12-13,16H,5-7H2,1-4H3
InChIKeyGTMDJMFCOLJRMZ-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate?
The IUPAC name of (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate (CID 173266753) is (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate.
What is the SMILES notation for (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate?
The canonical SMILES for (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC2C(C)CCCC2C)c(C)c1.
What is the InChIKey of (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate?
The InChIKey is GTMDJMFCOLJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11-8-9-15(14(4)10-11)17(18)20-19-16-12(2)6-5-7-13(16)3/h8-10,12-13,16H,5-7H2,1-4H3.
What are the key properties of (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate?
(2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate has a molecular weight of 276.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylcyclohexyl) 2,4-dimethylbenzenecarboperoxoate is sourced from PubChem (CID 173266753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).