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

C16H18O11 — CID 175712674

IUPACtris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.3C3H4O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;3*1-2-3(4)5/h1-2,8-10H,(H,11,12);3*2H,1H2,(H,4,5)
InChIKeyMZQWJCMDIGHHII-UHFFFAOYSA-N
MW386.31 g/mol
LogP1.27
Rot. Bonds4

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

tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid (PubChem CID 175712674) has the molecular formula C16H18O11 and a molecular weight of 386.31 g/mol. Its IUPAC name is tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Nametris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
PubChem CID175712674
Molecular FormulaC16H18O11
Molecular Weight386.31 g/mol
Exact Mass386.08
IUPAC Nametris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.3C3H4O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;3*1-2-3(4)5/h1-2,8-10H,(H,11,12);3*2H,1H2,(H,4,5)
InChIKeyMZQWJCMDIGHHII-UHFFFAOYSA-N
XLogP1.27
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 51.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzoic acid
CID 370
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strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
CID 174741030
CID 174741030
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
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Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid?
The IUPAC name of tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid (CID 175712674) is tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid?
The canonical SMILES for tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid?
The InChIKey is MZQWJCMDIGHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.3C3H4O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;3*1-2-3(4)5/h1-2,8-10H,(H,11,12);3*2H,1H2,(H,4,5).
What are the key properties of tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid?
tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid has a molecular weight of 386.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 175712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).