3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid

C16H14O8 — CID 166703971

IUPAC3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OOC(=O)c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C16H14O8/c17-11-4-3-10(8-12(11)18)16(22)24-23-14-5-1-9(7-13(14)19)2-6-15(20)21/h1,3-5,7-8,17-19H,2,6H2,(H,20,21)
InChIKeyDCEBSYIDDZQHQW-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.97
Rot. Bonds6

About 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid

3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid (PubChem CID 166703971) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid
PubChem CID166703971
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OOC(=O)c2ccc(O)c(O)c2)c(O)c1
InChIInChI=1S/C16H14O8/c17-11-4-3-10(8-12(11)18)16(22)24-23-14-5-1-9(7-13(14)19)2-6-15(20)21/h1,3-5,7-8,17-19H,2,6H2,(H,20,21)
InChIKeyDCEBSYIDDZQHQW-UHFFFAOYSA-N
XLogP1.97
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917
[2-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350326
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid (CID 166703971) is 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid is O=C(O)CCc1ccc(OOC(=O)c2ccc(O)c(O)c2)c(O)c1.
What is the InChIKey of 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid?
The InChIKey is DCEBSYIDDZQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c17-11-4-3-10(8-12(11)18)16(22)24-23-14-5-1-9(7-13(14)19)2-6-15(20)21/h1,3-5,7-8,17-19H,2,6H2,(H,20,21).
What are the key properties of 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid?
3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid has a molecular weight of 334.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydroxybenzoyl)peroxy-3-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 166703971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).