propyl 3,4,5-trihydroxybenzoate

C10H12O5 — CID 4947

IUPACpropyl 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChIKeyZTHYODDOHIVTJV-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.37
Rot. Bonds3

About propyl 3,4,5-trihydroxybenzoate

propyl 3,4,5-trihydroxybenzoate (PubChem CID 4947) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is propyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namepropyl 3,4,5-trihydroxybenzoate
PubChem CID4947
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namepropyl 3,4,5-trihydroxybenzoate
SMILESCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
InChIKeyZTHYODDOHIVTJV-UHFFFAOYSA-N
XLogP1.37
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
propyl 3,4,5-trifluorobenzoate
CID 63186256
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
phenyl 2,3,4-trihydroxybenzoate;propyl 3,4,5-trihydroxybenzoate
CID 159338069

Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trihydroxybenzoate?
The IUPAC name of propyl 3,4,5-trihydroxybenzoate (CID 4947) is propyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for propyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for propyl 3,4,5-trihydroxybenzoate is CCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of propyl 3,4,5-trihydroxybenzoate?
The InChIKey is ZTHYODDOHIVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3.
What are the key properties of propyl 3,4,5-trihydroxybenzoate?
propyl 3,4,5-trihydroxybenzoate has a molecular weight of 212.20 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 4947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).