2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid

C15H20O6 — CID 21053367

IUPAC2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid
SMILESCCC(C)(COOCc1ccccc1C(=O)O)C(=O)OC
InChIInChI=1S/C15H20O6/c1-4-15(2,14(18)19-3)10-21-20-9-11-7-5-6-8-12(11)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyRCKLSUGHKWDNOA-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.42
Rot. Bonds8

About 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid

2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid (PubChem CID 21053367) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid
PubChem CID21053367
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid
SMILESCCC(C)(COOCc1ccccc1C(=O)O)C(=O)OC
InChIInChI=1S/C15H20O6/c1-4-15(2,14(18)19-3)10-21-20-9-11-7-5-6-8-12(11)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyRCKLSUGHKWDNOA-UHFFFAOYSA-N
XLogP2.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.42
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

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2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid?
The IUPAC name of 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid (CID 21053367) is 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid.
What is the SMILES notation for 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid?
The canonical SMILES for 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid is CCC(C)(COOCc1ccccc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid?
The InChIKey is RCKLSUGHKWDNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-15(2,14(18)19-3)10-21-20-9-11-7-5-6-8-12(11)13(16)17/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid?
2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonyl-2-methylbutyl)peroxymethyl]benzoic acid is sourced from PubChem (CID 21053367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).