6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C16H24O7 — CID 59736404

IUPAC6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OOCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H24O7/c1-4-16(2,3)15(20)23-22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHIJKATWHPOGUEC-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.11
Rot. Bonds8

About 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 59736404) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID59736404
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OOCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H24O7/c1-4-16(2,3)15(20)23-22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHIJKATWHPOGUEC-UHFFFAOYSA-N
XLogP2.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2-tert-butyl-2,3-dimethylpentanoyl)oxyethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 71063228
6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 20841611
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476193
(1S,6R)-6-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
CID 99653316
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 59736404) is 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C(=O)OOCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HIJKATWHPOGUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-4-16(2,3)15(20)23-22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18).
What are the key properties of 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethylbutanoylperoxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 59736404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).