2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid

C20H18O10 — CID 54118881

IUPAC2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)O)c1OOc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C20H18O10/c1-20(2,3)28-19(27)13-9-5-8-12(18(25)26)15(13)30-29-14-10(16(21)22)6-4-7-11(14)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNMFRIPLLFUUMSH-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.11
Rot. Bonds7

About 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid

2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid (PubChem CID 54118881) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
PubChem CID54118881
Molecular FormulaC20H18O10
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC Name2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)c1cccc(C(=O)O)c1OOc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C20H18O10/c1-20(2,3)28-19(27)13-9-5-8-12(18(25)26)15(13)30-29-14-10(16(21)22)6-4-7-11(14)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNMFRIPLLFUUMSH-UHFFFAOYSA-N
XLogP3.11
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
4-aminonaphthalene-1-carboxylic acid;tert-butyl 4-aminonaphthalene-1-carboxylate;ethane;hydrochloride
CID 158778106
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
tert-butyl 1H-indole-4-carboxylate
CID 11206721
tert-butyl 3-chloro-2-iodobenzoate
CID 135393983
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
CID 71111006
CID 71111006
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid (CID 54118881) is 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)c1cccc(C(=O)O)c1OOc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?
The InChIKey is NMFRIPLLFUUMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O10/c1-20(2,3)28-19(27)13-9-5-8-12(18(25)26)15(13)30-29-14-10(16(21)22)6-4-7-11(14)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid has a molecular weight of 418.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 54118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).