5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid

C17H26O7 — CID 87859355

IUPAC5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
SMILESCCCCOc1c(O)c(C(=O)O)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C17H26O7/c1-5-9-10-24-14-12(18)11(17(19)20)13(21-6-2)15(22-7-3)16(14)23-8-4/h18H,5-10H2,1-4H3,(H,19,20)
InChIKeyPAJPJMIGQGICBV-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.47
Rot. Bonds11

About 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid

5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid (PubChem CID 87859355) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
PubChem CID87859355
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
SMILESCCCCOc1c(O)c(C(=O)O)c(OCC)c(OCC)c1OCC
InChIInChI=1S/C17H26O7/c1-5-9-10-24-14-12(18)11(17(19)20)13(21-6-2)15(22-7-3)16(14)23-8-4/h18H,5-10H2,1-4H3,(H,19,20)
InChIKeyPAJPJMIGQGICBV-UHFFFAOYSA-N
XLogP3.47
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
2,3,4-triethoxy-5,6-dihydroxybenzoic acid
CID 87861037
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
CID 58835602
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid?
The IUPAC name of 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid (CID 87859355) is 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid?
The canonical SMILES for 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid is CCCCOc1c(O)c(C(=O)O)c(OCC)c(OCC)c1OCC.
What is the InChIKey of 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid?
The InChIKey is PAJPJMIGQGICBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O7/c1-5-9-10-24-14-12(18)11(17(19)20)13(21-6-2)15(22-7-3)16(14)23-8-4/h18H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid?
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid has a molecular weight of 342.39 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87859355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).