3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid

C23H18O10 — CID 165057853

IUPAC3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
SMILESC#CCOc1cc(C(=O)O)cc(OCC#C)c1OCC#C.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H12O5.C7H6O5/c1-4-7-19-13-10-12(16(17)18)11-14(20-8-5-2)15(13)21-9-6-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3,10-11H,7-9H2,(H,17,18);1-2,8-10H,(H,11,12)
InChIKeyQSMCIRLWKCJRHP-UHFFFAOYSA-N
MW454.39 g/mol
LogP1.92
Rot. Bonds8

About 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid

3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid (PubChem CID 165057853) has the molecular formula C23H18O10 and a molecular weight of 454.39 g/mol. Its IUPAC name is 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
PubChem CID165057853
Molecular FormulaC23H18O10
Molecular Weight454.39 g/mol
Exact Mass454.09
IUPAC Name3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
SMILESC#CCOc1cc(C(=O)O)cc(OCC#C)c1OCC#C.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H12O5.C7H6O5/c1-4-7-19-13-10-12(16(17)18)11-14(20-8-5-2)15(13)21-9-6-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3,10-11H,7-9H2,(H,17,18);1-2,8-10H,(H,11,12)
InChIKeyQSMCIRLWKCJRHP-UHFFFAOYSA-N
XLogP1.92
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid?
The IUPAC name of 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid (CID 165057853) is 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid.
What is the SMILES notation for 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid?
The canonical SMILES for 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid is C#CCOc1cc(C(=O)O)cc(OCC#C)c1OCC#C.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid?
The InChIKey is QSMCIRLWKCJRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5.C7H6O5/c1-4-7-19-13-10-12(16(17)18)11-14(20-8-5-2)15(13)21-9-6-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-3,10-11H,7-9H2,(H,17,18);1-2,8-10H,(H,11,12).
What are the key properties of 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid?
3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid has a molecular weight of 454.39 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid is sourced from PubChem (CID 165057853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).