2,3,4-triethoxy-5,6-dihydroxybenzoic acid

C13H18O7 — CID 87861037

IUPAC2,3,4-triethoxy-5,6-dihydroxybenzoic acid
SMILESCCOc1c(O)c(O)c(C(=O)O)c(OCC)c1OCC
InChIInChI=1S/C13H18O7/c1-4-18-10-7(13(16)17)8(14)9(15)11(19-5-2)12(10)20-6-3/h14-15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPXCMDWAEYOJBFT-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.99
Rot. Bonds7

About 2,3,4-triethoxy-5,6-dihydroxybenzoic acid

2,3,4-triethoxy-5,6-dihydroxybenzoic acid (PubChem CID 87861037) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,3,4-triethoxy-5,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2,3,4-triethoxy-5,6-dihydroxybenzoic acid
PubChem CID87861037
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2,3,4-triethoxy-5,6-dihydroxybenzoic acid
SMILESCCOc1c(O)c(O)c(C(=O)O)c(OCC)c1OCC
InChIInChI=1S/C13H18O7/c1-4-18-10-7(13(16)17)8(14)9(15)11(19-5-2)12(10)20-6-3/h14-15H,4-6H2,1-3H3,(H,16,17)
InChIKeyPXCMDWAEYOJBFT-UHFFFAOYSA-N
XLogP1.99
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethoxy-5,6-dihydroxybenzoic acid?
The IUPAC name of 2,3,4-triethoxy-5,6-dihydroxybenzoic acid (CID 87861037) is 2,3,4-triethoxy-5,6-dihydroxybenzoic acid.
What is the SMILES notation for 2,3,4-triethoxy-5,6-dihydroxybenzoic acid?
The canonical SMILES for 2,3,4-triethoxy-5,6-dihydroxybenzoic acid is CCOc1c(O)c(O)c(C(=O)O)c(OCC)c1OCC.
What is the InChIKey of 2,3,4-triethoxy-5,6-dihydroxybenzoic acid?
The InChIKey is PXCMDWAEYOJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-18-10-7(13(16)17)8(14)9(15)11(19-5-2)12(10)20-6-3/h14-15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2,3,4-triethoxy-5,6-dihydroxybenzoic acid?
2,3,4-triethoxy-5,6-dihydroxybenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethoxy-5,6-dihydroxybenzoic acid is sourced from PubChem (CID 87861037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).