propyl 2,3-diethoxy-5,6-dihydroxybenzoate

C14H20O6 — CID 87961325

IUPACpropyl 2,3-diethoxy-5,6-dihydroxybenzoate
SMILESCCCOC(=O)c1c(O)c(O)cc(OCC)c1OCC
InChIInChI=1S/C14H20O6/c1-4-7-20-14(17)11-12(16)9(15)8-10(18-5-2)13(11)19-6-3/h8,15-16H,4-7H2,1-3H3
InChIKeyDFLZSPWESFSFDW-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.46
Rot. Bonds7

About propyl 2,3-diethoxy-5,6-dihydroxybenzoate

propyl 2,3-diethoxy-5,6-dihydroxybenzoate (PubChem CID 87961325) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is propyl 2,3-diethoxy-5,6-dihydroxybenzoate.

Molecular Properties

Compound Namepropyl 2,3-diethoxy-5,6-dihydroxybenzoate
PubChem CID87961325
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namepropyl 2,3-diethoxy-5,6-dihydroxybenzoate
SMILESCCCOC(=O)c1c(O)c(O)cc(OCC)c1OCC
InChIInChI=1S/C14H20O6/c1-4-7-20-14(17)11-12(16)9(15)8-10(18-5-2)13(11)19-6-3/h8,15-16H,4-7H2,1-3H3
InChIKeyDFLZSPWESFSFDW-UHFFFAOYSA-N
XLogP2.46
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 2,3-diethoxy-5,6-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
propyl 3,4,5-trihydroxybenzoate
CID 4947
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
3,4,5-triethoxyphenol
CID 19754898
4,5-diethoxy-3-propan-2-ylbenzene-1,2-diol
CID 87960841
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
CID 151326583
CID 151326583
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959

Frequently Asked Questions

What is the IUPAC name of propyl 2,3-diethoxy-5,6-dihydroxybenzoate?
The IUPAC name of propyl 2,3-diethoxy-5,6-dihydroxybenzoate (CID 87961325) is propyl 2,3-diethoxy-5,6-dihydroxybenzoate.
What is the SMILES notation for propyl 2,3-diethoxy-5,6-dihydroxybenzoate?
The canonical SMILES for propyl 2,3-diethoxy-5,6-dihydroxybenzoate is CCCOC(=O)c1c(O)c(O)cc(OCC)c1OCC.
What is the InChIKey of propyl 2,3-diethoxy-5,6-dihydroxybenzoate?
The InChIKey is DFLZSPWESFSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-7-20-14(17)11-12(16)9(15)8-10(18-5-2)13(11)19-6-3/h8,15-16H,4-7H2,1-3H3.
What are the key properties of propyl 2,3-diethoxy-5,6-dihydroxybenzoate?
propyl 2,3-diethoxy-5,6-dihydroxybenzoate has a molecular weight of 284.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-diethoxy-5,6-dihydroxybenzoate is sourced from PubChem (CID 87961325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).