3-(1-methylperoxycyclododecyl)peroxypropanoic acid

C16H30O6 — CID 11834121

IUPAC3-(1-methylperoxycyclododecyl)peroxypropanoic acid
SMILESCOOC1(OOCCC(=O)O)CCCCCCCCCCC1
InChIInChI=1S/C16H30O6/c1-19-21-16(22-20-14-11-15(17)18)12-9-7-5-3-2-4-6-8-10-13-16/h2-14H2,1H3,(H,17,18)
InChIKeyJKCDZKVYGBCMLT-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.99
Rot. Bonds7

About 3-(1-methylperoxycyclododecyl)peroxypropanoic acid

3-(1-methylperoxycyclododecyl)peroxypropanoic acid (PubChem CID 11834121) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-(1-methylperoxycyclododecyl)peroxypropanoic acid.

Molecular Properties

Compound Name3-(1-methylperoxycyclododecyl)peroxypropanoic acid
PubChem CID11834121
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name3-(1-methylperoxycyclododecyl)peroxypropanoic acid
SMILESCOOC1(OOCCC(=O)O)CCCCCCCCCCC1
InChIInChI=1S/C16H30O6/c1-19-21-16(22-20-14-11-15(17)18)12-9-7-5-3-2-4-6-8-10-13-16/h2-14H2,1H3,(H,17,18)
InChIKeyJKCDZKVYGBCMLT-UHFFFAOYSA-N
XLogP3.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-but-3-enylperoxy-1-methylperoxycycloundecane
CID 154714640
1-hydroperoxy-1-methylperoxycyclododecane
CID 11118348
1-(4-hydroperoxybutylperoxy)-1-(3-methylbut-3-enylperoxy)cyclododecane
CID 15548020
1-[4-(2-methoxypropan-2-ylperoxy)butylperoxy]-1-(3-methylbut-3-enylperoxy)cyclododecane
CID 15548018
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
1-(2-carboxyethyl)cyclodecane-1-carboxylic acid
CID 66633361
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
butanedioic acid;cyclobutane
CID 157277656
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
3-methoxypropanoic acid;yttrium
CID 87432975
3-(2-methoxyethoxy)propanoic acid;1-propylpiperidine
CID 175288868

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylperoxycyclododecyl)peroxypropanoic acid?
The IUPAC name of 3-(1-methylperoxycyclododecyl)peroxypropanoic acid (CID 11834121) is 3-(1-methylperoxycyclododecyl)peroxypropanoic acid.
What is the SMILES notation for 3-(1-methylperoxycyclododecyl)peroxypropanoic acid?
The canonical SMILES for 3-(1-methylperoxycyclododecyl)peroxypropanoic acid is COOC1(OOCCC(=O)O)CCCCCCCCCCC1.
What is the InChIKey of 3-(1-methylperoxycyclododecyl)peroxypropanoic acid?
The InChIKey is JKCDZKVYGBCMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-19-21-16(22-20-14-11-15(17)18)12-9-7-5-3-2-4-6-8-10-13-16/h2-14H2,1H3,(H,17,18).
What are the key properties of 3-(1-methylperoxycyclododecyl)peroxypropanoic acid?
3-(1-methylperoxycyclododecyl)peroxypropanoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylperoxycyclododecyl)peroxypropanoic acid is sourced from PubChem (CID 11834121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).