2-hydroxy-6-(5-hydroxypentyl)benzoic acid

C12H16O4 — CID 127037290

IUPAC2-hydroxy-6-(5-hydroxypentyl)benzoic acid
SMILESO=C(O)c1c(O)cccc1CCCCCO
InChIInChI=1S/C12H16O4/c13-8-3-1-2-5-9-6-4-7-10(14)11(9)12(15)16/h4,6-7,13-14H,1-3,5,8H2,(H,15,16)
InChIKeyKPQCAKKWJRDKSE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.80
Rot. Bonds6

About 2-hydroxy-6-(5-hydroxypentyl)benzoic acid

2-hydroxy-6-(5-hydroxypentyl)benzoic acid (PubChem CID 127037290) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-hydroxy-6-(5-hydroxypentyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-(5-hydroxypentyl)benzoic acid
PubChem CID127037290
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-hydroxy-6-(5-hydroxypentyl)benzoic acid
SMILESO=C(O)c1c(O)cccc1CCCCCO
InChIInChI=1S/C12H16O4/c13-8-3-1-2-5-9-6-4-7-10(14)11(9)12(15)16/h4,6-7,13-14H,1-3,5,8H2,(H,15,16)
InChIKeyKPQCAKKWJRDKSE-UHFFFAOYSA-N
XLogP1.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
2-hydroxy-6-(16-hydroxyheptadec-8-enyl)benzoic acid
CID 75048986
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971
2-[2-(2,4-dihydroxyphenyl)ethyl]-6-hydroxybenzoic acid
CID 24886444
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-(12-ethoxy-14-oxoheptadecyl)-6-hydroxybenzoic acid
CID 177457212
2-nonylphenol;pentan-1-ol
CID 70367302

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(5-hydroxypentyl)benzoic acid?
The IUPAC name of 2-hydroxy-6-(5-hydroxypentyl)benzoic acid (CID 127037290) is 2-hydroxy-6-(5-hydroxypentyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-(5-hydroxypentyl)benzoic acid?
The canonical SMILES for 2-hydroxy-6-(5-hydroxypentyl)benzoic acid is O=C(O)c1c(O)cccc1CCCCCO.
What is the InChIKey of 2-hydroxy-6-(5-hydroxypentyl)benzoic acid?
The InChIKey is KPQCAKKWJRDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c13-8-3-1-2-5-9-6-4-7-10(14)11(9)12(15)16/h4,6-7,13-14H,1-3,5,8H2,(H,15,16).
What are the key properties of 2-hydroxy-6-(5-hydroxypentyl)benzoic acid?
2-hydroxy-6-(5-hydroxypentyl)benzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(5-hydroxypentyl)benzoic acid is sourced from PubChem (CID 127037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).