butyl 2,4,5-trihydroxybenzoate

C11H14O5 — CID 139941755

IUPACbutyl 2,4,5-trihydroxybenzoate
SMILESCCCCOC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-9(13)10(14)6-8(7)12/h5-6,12-14H,2-4H2,1H3
InChIKeyVALLSZWRAMDORQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.76
Rot. Bonds4

About butyl 2,4,5-trihydroxybenzoate

butyl 2,4,5-trihydroxybenzoate (PubChem CID 139941755) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is butyl 2,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namebutyl 2,4,5-trihydroxybenzoate
PubChem CID139941755
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namebutyl 2,4,5-trihydroxybenzoate
SMILESCCCCOC(=O)c1cc(O)c(O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-9(13)10(14)6-8(7)12/h5-6,12-14H,2-4H2,1H3
InChIKeyVALLSZWRAMDORQ-UHFFFAOYSA-N
XLogP1.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
hexadecyl 2,4,5-trihydroxybenzoate
CID 139941795
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
hexyl 7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
CID 16754298
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of butyl 2,4,5-trihydroxybenzoate?
The IUPAC name of butyl 2,4,5-trihydroxybenzoate (CID 139941755) is butyl 2,4,5-trihydroxybenzoate.
What is the SMILES notation for butyl 2,4,5-trihydroxybenzoate?
The canonical SMILES for butyl 2,4,5-trihydroxybenzoate is CCCCOC(=O)c1cc(O)c(O)cc1O.
What is the InChIKey of butyl 2,4,5-trihydroxybenzoate?
The InChIKey is VALLSZWRAMDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-9(13)10(14)6-8(7)12/h5-6,12-14H,2-4H2,1H3.
What are the key properties of butyl 2,4,5-trihydroxybenzoate?
butyl 2,4,5-trihydroxybenzoate has a molecular weight of 226.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4,5-trihydroxybenzoate is sourced from PubChem (CID 139941755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).