3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid

C11H14O7 — CID 171872834

IUPAC3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(O)c(C(O)C(O)CCO)c(O)c1
InChIInChI=1S/C11H14O7/c12-2-1-6(13)10(16)9-7(14)3-5(11(17)18)4-8(9)15/h3-4,6,10,12-16H,1-2H2,(H,17,18)
InChIKeyWKUXBTFTMZTBKV-UHFFFAOYSA-N
MW258.23 g/mol
LogP-0.43
Rot. Bonds5

About 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid

3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid (PubChem CID 171872834) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid
PubChem CID171872834
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid
SMILESO=C(O)c1cc(O)c(C(O)C(O)CCO)c(O)c1
InChIInChI=1S/C11H14O7/c12-2-1-6(13)10(16)9-7(14)3-5(11(17)18)4-8(9)15/h3-4,6,10,12-16H,1-2H2,(H,17,18)
InChIKeyWKUXBTFTMZTBKV-UHFFFAOYSA-N
XLogP-0.43
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

butane-1,4-diol;3,4,5-trihydroxybenzoic acid
CID 20505808
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
CID 87916459
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
3,4,5-trihydroxybenzoic acid
CID 370
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
CID 171894378
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
CID 173368262
CID 173368262

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid?
The IUPAC name of 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid (CID 171872834) is 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid.
What is the SMILES notation for 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid?
The canonical SMILES for 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid is O=C(O)c1cc(O)c(C(O)C(O)CCO)c(O)c1.
What is the InChIKey of 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid?
The InChIKey is WKUXBTFTMZTBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7/c12-2-1-6(13)10(16)9-7(14)3-5(11(17)18)4-8(9)15/h3-4,6,10,12-16H,1-2H2,(H,17,18).
What are the key properties of 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid?
3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid has a molecular weight of 258.23 g/mol, XLogP of -0.43, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(1,2,4-trihydroxybutyl)benzoic acid is sourced from PubChem (CID 171872834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).