3-hydroxybutyl 3,4,5-trihydroxybenzoate

C11H14O6 — CID 164521131

IUPAC3-hydroxybutyl 3,4,5-trihydroxybenzoate
SMILESCC(O)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O6/c1-6(12)2-3-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-6,12-15H,2-3H2,1H3
InChIKeyFLIYNYFFFSACBC-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.73
Rot. Bonds4

About 3-hydroxybutyl 3,4,5-trihydroxybenzoate

3-hydroxybutyl 3,4,5-trihydroxybenzoate (PubChem CID 164521131) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-hydroxybutyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name3-hydroxybutyl 3,4,5-trihydroxybenzoate
PubChem CID164521131
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name3-hydroxybutyl 3,4,5-trihydroxybenzoate
SMILESCC(O)CCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H14O6/c1-6(12)2-3-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-6,12-15H,2-3H2,1H3
InChIKeyFLIYNYFFFSACBC-UHFFFAOYSA-N
XLogP0.73
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxybutyl 3,4,5-trihydroxybenzoate 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 3,4,5-trihydroxybenzoate
CID 4947
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
1-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate;3-hydroxybutyl 4-hydroxy-3,5-dimethoxybenzoate
CID 126649660
(3-oxo-3-propoxypropyl) 3,4,5-trihydroxybenzoate
CID 87294959
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
3-hydroxybutyl 2-amino-4,5-difluorobenzoate
CID 113399069
prop-2-enoic acid;propyl 3,4,5-trihydroxybenzoate
CID 174655836
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 3-hydroxybutyl 3,4,5-trihydroxybenzoate (CID 164521131) is 3-hydroxybutyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 3-hydroxybutyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 3-hydroxybutyl 3,4,5-trihydroxybenzoate is CC(O)CCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-hydroxybutyl 3,4,5-trihydroxybenzoate?
The InChIKey is FLIYNYFFFSACBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)2-3-17-11(16)7-4-8(13)10(15)9(14)5-7/h4-6,12-15H,2-3H2,1H3.
What are the key properties of 3-hydroxybutyl 3,4,5-trihydroxybenzoate?
3-hydroxybutyl 3,4,5-trihydroxybenzoate has a molecular weight of 242.23 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 164521131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).