methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid

C15H14O8 — CID 166790822

IUPACmethyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O3.C7H6O5/c1-11-8(10)6-2-4-7(9)5-3-6;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-5,9H,1H3;1-2,8-10H,(H,11,12)
InChIKeyVBFZGEJGHJNWGN-UHFFFAOYSA-N
MW322.27 g/mol
LogP1.68
Rot. Bonds2

About methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid

methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid (PubChem CID 166790822) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namemethyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
PubChem CID166790822
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Namemethyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C8H8O3.C7H6O5/c1-11-8(10)6-2-4-7(9)5-3-6;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-5,9H,1H3;1-2,8-10H,(H,11,12)
InChIKeyVBFZGEJGHJNWGN-UHFFFAOYSA-N
XLogP1.68
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl acetate;3,4,5-trihydroxybenzoic acid
CID 174878511
CID 159177716
CID 159177716
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
3,4,5-trihydroxybenzoic acid
CID 370
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid?
The IUPAC name of methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid (CID 166790822) is methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid is COC(=O)c1ccc(O)cc1.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid?
The InChIKey is VBFZGEJGHJNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C7H6O5/c1-11-8(10)6-2-4-7(9)5-3-6;8-4-1-3(7(11)12)2-5(9)6(4)10/h2-5,9H,1H3;1-2,8-10H,(H,11,12).
What are the key properties of methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid?
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid has a molecular weight of 322.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 166790822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).