5-butyl-2,3-dihydroxyterephthalic acid

C12H14O6 — CID 23223961

IUPAC5-butyl-2,3-dihydroxyterephthalic acid
SMILESCCCCc1cc(C(=O)O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C12H14O6/c1-2-3-4-6-5-7(11(15)16)9(13)10(14)8(6)12(17)18/h5,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRCGISMUZEYZTBP-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.84
Rot. Bonds5

About 5-butyl-2,3-dihydroxyterephthalic acid

5-butyl-2,3-dihydroxyterephthalic acid (PubChem CID 23223961) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-butyl-2,3-dihydroxyterephthalic acid.

Molecular Properties

Compound Name5-butyl-2,3-dihydroxyterephthalic acid
PubChem CID23223961
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name5-butyl-2,3-dihydroxyterephthalic acid
SMILESCCCCc1cc(C(=O)O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C12H14O6/c1-2-3-4-6-5-7(11(15)16)9(13)10(14)8(6)12(17)18/h5,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKeyRCGISMUZEYZTBP-UHFFFAOYSA-N
XLogP1.84
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4,5-dibutylphthalic acid
CID 57316661
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
3-butyl-2-hydroxybenzoic acid
CID 18681512
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
3-butylphthalic acid;hydrate
CID 174841186
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-dihydroxyterephthalic acid?
The IUPAC name of 5-butyl-2,3-dihydroxyterephthalic acid (CID 23223961) is 5-butyl-2,3-dihydroxyterephthalic acid.
What is the SMILES notation for 5-butyl-2,3-dihydroxyterephthalic acid?
The canonical SMILES for 5-butyl-2,3-dihydroxyterephthalic acid is CCCCc1cc(C(=O)O)c(O)c(O)c1C(=O)O.
What is the InChIKey of 5-butyl-2,3-dihydroxyterephthalic acid?
The InChIKey is RCGISMUZEYZTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-2-3-4-6-5-7(11(15)16)9(13)10(14)8(6)12(17)18/h5,13-14H,2-4H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-butyl-2,3-dihydroxyterephthalic acid?
5-butyl-2,3-dihydroxyterephthalic acid has a molecular weight of 254.24 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-dihydroxyterephthalic acid is sourced from PubChem (CID 23223961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).