2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol

C34H36O12 — CID 161173588

IUPAC2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
SMILESCC(C)(C)COc1ccc(OC(=O)c2cc(O)ccc2C(=O)O)cc1.COc1ccc(OOCc2cc(O)ccc2COO)cc1
InChIInChI=1S/C19H20O6.C15H16O6/c1-19(2,3)11-24-13-5-7-14(8-6-13)25-18(23)16-10-12(20)4-9-15(16)17(21)22;1-18-14-4-6-15(7-5-14)21-20-10-12-8-13(16)3-2-11(12)9-19-17/h4-10,20H,11H2,1-3H3,(H,21,22);2-8,16-17H,9-10H2,1H3
InChIKeyURMWGTXDLXCYIX-UHFFFAOYSA-N
MW636.65 g/mol
LogP6.64
Rot. Bonds12

About 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol

2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol (PubChem CID 161173588) has the molecular formula C34H36O12 and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
PubChem CID161173588
Molecular FormulaC34H36O12
Molecular Weight636.65 g/mol
Exact Mass636.22
IUPAC Name2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol
SMILESCC(C)(C)COc1ccc(OC(=O)c2cc(O)ccc2C(=O)O)cc1.COc1ccc(OOCc2cc(O)ccc2COO)cc1
InChIInChI=1S/C19H20O6.C15H16O6/c1-19(2,3)11-24-13-5-7-14(8-6-13)25-18(23)16-10-12(20)4-9-15(16)17(21)22;1-18-14-4-6-15(7-5-14)21-20-10-12-8-13(16)3-2-11(12)9-19-17/h4-10,20H,11H2,1-3H3,(H,21,22);2-8,16-17H,9-10H2,1H3
InChIKeyURMWGTXDLXCYIX-UHFFFAOYSA-N
XLogP6.64
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

2-[4-[3-[4-[[2-(hydroperoxymethyl)phenyl]methylperoxy]phenoxy]-2,2-dimethylpropoxy]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935767
2-[4-[4-[[2-(hydroperoxymethyl)-5-methylphenyl]methylperoxy]phenyl]sulfanylphenoxy]carbonyl-4-methylbenzoic acid
CID 59936196
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-methylbenzoic acid
CID 59935715
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-[4-[(2-carboxy-4-hydroxyphenyl)methylperoxy]phenoxy]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733337
2-[4-[[4-[(2-carboxy-5-hydroxyphenyl)methylperoxy]phenyl]methyl]phenoxy]carbonyl-4-nitrobenzoic acid
CID 20733338
2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 59935786
formaldehyde;2-[4-[4-[2-(hydroperoxymethyl)-4-hydroxyphenoxy]phenyl]phenoxy]carbonyl-5-hydroxybenzoic acid
CID 159684271
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-[2-[4-(2-carboxy-4-ethynoxybenzoyl)oxyphenyl]propan-2-yl]phenyl]peroxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733076
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol?
The IUPAC name of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol (CID 161173588) is 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol.
What is the SMILES notation for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol?
The canonical SMILES for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol is CC(C)(C)COc1ccc(OC(=O)c2cc(O)ccc2C(=O)O)cc1.COc1ccc(OOCc2cc(O)ccc2COO)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol?
The InChIKey is URMWGTXDLXCYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6.C15H16O6/c1-19(2,3)11-24-13-5-7-14(8-6-13)25-18(23)16-10-12(20)4-9-15(16)17(21)22;1-18-14-4-6-15(7-5-14)21-20-10-12-8-13(16)3-2-11(12)9-19-17/h4-10,20H,11H2,1-3H3,(H,21,22);2-8,16-17H,9-10H2,1H3.
What are the key properties of 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol?
2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol has a molecular weight of 636.65 g/mol, XLogP of 6.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropoxy)phenoxy]carbonyl-4-hydroxybenzoic acid;4-(hydroperoxymethyl)-3-[(4-methoxyphenyl)peroxymethyl]phenol is sourced from PubChem (CID 161173588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).