5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid

C12H16O4 — CID 54378254

IUPAC5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
SMILESCCCCc1cc(C(=O)O)c(O)cc1CO
InChIInChI=1S/C12H16O4/c1-2-3-4-8-5-10(12(15)16)11(14)6-9(8)7-13/h5-6,13-14H,2-4,7H2,1H3,(H,15,16)
InChIKeyUYCFVTYNXVAMBK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.93
Rot. Bonds5

About 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid

5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid (PubChem CID 54378254) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
PubChem CID54378254
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
SMILESCCCCc1cc(C(=O)O)c(O)cc1CO
InChIInChI=1S/C12H16O4/c1-2-3-4-8-5-10(12(15)16)11(14)6-9(8)7-13/h5-6,13-14H,2-4,7H2,1H3,(H,15,16)
InChIKeyUYCFVTYNXVAMBK-UHFFFAOYSA-N
XLogP1.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibutylphthalic acid
CID 57316661
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
4-butyl-2-hydroxybenzoic acid
CID 14895249
4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
5-butyl-2-hydroxy-4-methylbenzenecarbothioic S-acid
CID 20560388
2,4-bis(hydroxymethyl)-5-propylphenol
CID 20528682
3-butyl-2-hydroxybenzoic acid
CID 18681512
4,5-didecylbenzene-1,2-diol
CID 15667809
azane;2-butylbenzoic acid
CID 174819524
4-hydroxy-2-pentylbenzoic acid
CID 23618603

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid (CID 54378254) is 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid is CCCCc1cc(C(=O)O)c(O)cc1CO.
What is the InChIKey of 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid?
The InChIKey is UYCFVTYNXVAMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-8-5-10(12(15)16)11(14)6-9(8)7-13/h5-6,13-14H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid?
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 54378254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).