2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid

C24H40O10 — CID 21045105

IUPAC2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OOCC1CCCCC1C(=O)O
InChIInChI=1S/C24H40O10/c1-4-24(2,3)23(29)30-15-20(33-31-13-16-9-5-7-11-18(16)21(25)26)34-32-14-17-10-6-8-12-19(17)22(27)28/h16-20H,4-15H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRJVEMAAZXVTIJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.97
Rot. Bonds14

About 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid

2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 21045105) has the molecular formula C24H40O10 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
PubChem CID21045105
Molecular FormulaC24H40O10
Molecular Weight488.57 g/mol
Exact Mass488.26
IUPAC Name2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OOCC1CCCCC1C(=O)O
InChIInChI=1S/C24H40O10/c1-4-24(2,3)23(29)30-15-20(33-31-13-16-9-5-7-11-18(16)21(25)26)34-32-14-17-10-6-8-12-19(17)22(27)28/h16-20H,4-15H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyLRJVEMAAZXVTIJ-UHFFFAOYSA-N
XLogP3.97
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid (CID 21045105) is 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OOCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LRJVEMAAZXVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O10/c1-4-24(2,3)23(29)30-15-20(33-31-13-16-9-5-7-11-18(16)21(25)26)34-32-14-17-10-6-8-12-19(17)22(27)28/h16-20H,4-15H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 488.57 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-carboxycyclohexyl)methylperoxy]-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21045105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).