2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid

C19H36O6 — CID 87924395

IUPAC2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESCC1CC(C)(C)C(OOC(C)(C)C)C(CC(=O)O)(OOC(C)(C)C)C1
InChIInChI=1S/C19H36O6/c1-13-10-18(8,9)15(22-23-16(2,3)4)19(11-13,12-14(20)21)25-24-17(5,6)7/h13,15H,10-12H2,1-9H3,(H,20,21)
InChIKeyAYHSUNRHSQLYPG-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.52
Rot. Bonds6

About 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid

2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid (PubChem CID 87924395) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid
PubChem CID87924395
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESCC1CC(C)(C)C(OOC(C)(C)C)C(CC(=O)O)(OOC(C)(C)C)C1
InChIInChI=1S/C19H36O6/c1-13-10-18(8,9)15(22-23-16(2,3)4)19(11-13,12-14(20)21)25-24-17(5,6)7/h13,15H,10-12H2,1-9H3,(H,20,21)
InChIKeyAYHSUNRHSQLYPG-UHFFFAOYSA-N
XLogP4.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid (CID 87924395) is 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid is CC1CC(C)(C)C(OOC(C)(C)C)C(CC(=O)O)(OOC(C)(C)C)C1.
What is the InChIKey of 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid?
The InChIKey is AYHSUNRHSQLYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6/c1-13-10-18(8,9)15(22-23-16(2,3)4)19(11-13,12-14(20)21)25-24-17(5,6)7/h13,15H,10-12H2,1-9H3,(H,20,21).
What are the key properties of 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid?
2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid has a molecular weight of 360.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid is sourced from PubChem (CID 87924395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).