2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid

C13H22O6 — CID 58756265

IUPAC2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCOOC1CC1C(=O)O
InChIInChI=1S/C13H22O6/c1-4-13(2,3)12(16)17-6-5-7-18-19-10-8-9(10)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyMZSTYTLHEPHENF-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.78
Rot. Bonds9

About 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid

2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid (PubChem CID 58756265) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid
PubChem CID58756265
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCCOOC1CC1C(=O)O
InChIInChI=1S/C13H22O6/c1-4-13(2,3)12(16)17-6-5-7-18-19-10-8-9(10)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyMZSTYTLHEPHENF-UHFFFAOYSA-N
XLogP1.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
CID 20770057
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid (CID 58756265) is 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid is CCC(C)(C)C(=O)OCCCOOC1CC1C(=O)O.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid?
The InChIKey is MZSTYTLHEPHENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-13(2,3)12(16)17-6-5-7-18-19-10-8-9(10)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid?
2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)propylperoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 58756265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).