2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid

C24H38O10 — CID 59270041

IUPAC2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H38O10/c1-4-24(2,3)23(30)31-14-19(33-22(29)18-12-8-7-11-17(18)21(27)28)34-32-13-15-9-5-6-10-16(15)20(25)26/h15-19H,4-14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyICZCVDBBVGTWDO-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.57
Rot. Bonds12

About 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid

2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 59270041) has the molecular formula C24H38O10 and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
PubChem CID59270041
Molecular FormulaC24H38O10
Molecular Weight486.56 g/mol
Exact Mass486.25
IUPAC Name2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H38O10/c1-4-24(2,3)23(30)31-14-19(33-22(29)18-12-8-7-11-17(18)21(27)28)34-32-13-15-9-5-6-10-16(15)20(25)26/h15-19H,4-14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyICZCVDBBVGTWDO-UHFFFAOYSA-N
XLogP3.57
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.57
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-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid (CID 59270041) is 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(OOCC1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ICZCVDBBVGTWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O10/c1-4-24(2,3)23(30)31-14-19(33-22(29)18-12-8-7-11-17(18)21(27)28)34-32-13-15-9-5-6-10-16(15)20(25)26/h15-19H,4-14H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid?
2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 486.56 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethyl]peroxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59270041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).