benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid

C16H12O11 — CID 174934845

IUPACbenzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H6O6.C7H6O5/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-2,8-10H,(H,11,12)
InChIKeyBLYGTSXJGCLQQQ-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.28
Rot. Bonds4

About benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid

benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid (PubChem CID 174934845) has the molecular formula C16H12O11 and a molecular weight of 380.26 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
PubChem CID174934845
Molecular FormulaC16H12O11
Molecular Weight380.26 g/mol
Exact Mass380.04
IUPAC Namebenzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H6O6.C7H6O5/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-2,8-10H,(H,11,12)
InChIKeyBLYGTSXJGCLQQQ-UHFFFAOYSA-N
XLogP1.28
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.26
LogP ≤ 51.28
H-Bond Donors ≤ 57
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

3,4,5-trihydroxybenzoic acid
CID 370
CID 173368262
CID 173368262
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magnesium;hydride;3,4,5-trihydroxybenzoic acid
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CID 173027938
CID 174741030
CID 174741030
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
CID 153347534
tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
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butane-1,4-diol;3,4,5-trihydroxybenzoic acid
CID 20505808

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid (CID 174934845) is benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid?
The InChIKey is BLYGTSXJGCLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C7H6O5/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-2,8-10H,(H,11,12).
What are the key properties of benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid?
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174934845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).