2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid

C33H32O11 — CID 59935767

IUPAC2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(OOCc2ccccc2COO)cc1)COc1ccc(OC(=O)c2ccc(O)cc2C(=O)O)cc1
InChIInChI=1S/C33H32O11/c1-33(2,21-40-26-10-14-28(15-11-26)44-42-19-23-6-4-3-5-22(23)18-41-38)20-39-25-8-12-27(13-9-25)43-32(37)29-16-7-24(34)17-30(29)31(35)36/h3-17,34,38H,18-21H2,1-2H3,(H,35,36)
InChIKeyMUQPHRHMBMIPIA-UHFFFAOYSA-N
MW604.61 g/mol
LogP6.29
Rot. Bonds15

About 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid

2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid (PubChem CID 59935767) has the molecular formula C33H32O11 and a molecular weight of 604.61 g/mol. Its IUPAC name is 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
PubChem CID59935767
Molecular FormulaC33H32O11
Molecular Weight604.61 g/mol
Exact Mass604.19
IUPAC Name2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
SMILESCC(C)(COc1ccc(OOCc2ccccc2COO)cc1)COc1ccc(OC(=O)c2ccc(O)cc2C(=O)O)cc1
InChIInChI=1S/C33H32O11/c1-33(2,21-40-26-10-14-28(15-11-26)44-42-19-23-6-4-3-5-22(23)18-41-38)20-39-25-8-12-27(13-9-25)43-32(37)29-16-7-24(34)17-30(29)31(35)36/h3-17,34,38H,18-21H2,1-2H3,(H,35,36)
InChIKeyMUQPHRHMBMIPIA-UHFFFAOYSA-N
XLogP6.29
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid with MolForge

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Related Compounds

2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
CID 161173588
2-[4-[4-[2-[4-[4-[[2-(hydroperoxymethyl)-4-phenylphenyl]methylperoxy]phenoxy]phenyl]propan-2-yl]phenoxy]phenoxy]carbonyl-5-phenylbenzoic acid
CID 59935848
2-[[4-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
CID 59936196
formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
2-[[4-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733270
2-[4-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-[4-[4-[[2-(hydroperoxymethyl)-4-nitrophenyl]methylperoxy]phenoxy]sulfinylphenoxy]carbonyl-5-methylbenzoic acid
CID 59935889
2-[[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenyl]peroxymethyl]-4-(2-phenoxyethynoxy)benzoic acid;phenol
CID 161281863
2-[[4-[4-[2-[4-[4-(2-carboxy-5-ethynoxybenzoyl)oxyphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]peroxymethyl]-4-(2-phenoxyethoxy)benzoic acid;phenol
CID 162144670
formaldehyde;2-[4-[2-[4-[2-(hydroperoxymethyl)-4-phenylphenoxy]phenyl]propan-2-yl]phenoxy]carbonyl-5-phenylbenzoic acid
CID 161421951

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid?
The IUPAC name of 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid (CID 59935767) is 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid?
The canonical SMILES for 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid is CC(C)(COc1ccc(OOCc2ccccc2COO)cc1)COc1ccc(OC(=O)c2ccc(O)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid?
The InChIKey is MUQPHRHMBMIPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O11/c1-33(2,21-40-26-10-14-28(15-11-26)44-42-19-23-6-4-3-5-22(23)18-41-38)20-39-25-8-12-27(13-9-25)43-32(37)29-16-7-24(34)17-30(29)31(35)36/h3-17,34,38H,18-21H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid?
2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid has a molecular weight of 604.61 g/mol, XLogP of 6.29, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid is sourced from PubChem (CID 59935767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).