4-hydroxy-4-pyridin-2-ylbutanoic acid

C9H11NO3 — CID 82408614

IUPAC4-hydroxy-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)CCC(O)c1ccccn1
InChIInChI=1S/C9H11NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6,8,11H,4-5H2,(H,12,13)
InChIKeyHQQJIGAKVLXFBQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.98
Rot. Bonds4

About 4-hydroxy-4-pyridin-2-ylbutanoic acid

4-hydroxy-4-pyridin-2-ylbutanoic acid (PubChem CID 82408614) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-hydroxy-4-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-pyridin-2-ylbutanoic acid
PubChem CID82408614
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-hydroxy-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)CCC(O)c1ccccn1
InChIInChI=1S/C9H11NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6,8,11H,4-5H2,(H,12,13)
InChIKeyHQQJIGAKVLXFBQ-UHFFFAOYSA-N
XLogP0.98
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pyridin-2-ylbutanoic acid?
The IUPAC name of 4-hydroxy-4-pyridin-2-ylbutanoic acid (CID 82408614) is 4-hydroxy-4-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 4-hydroxy-4-pyridin-2-ylbutanoic acid?
The canonical SMILES for 4-hydroxy-4-pyridin-2-ylbutanoic acid is O=C(O)CCC(O)c1ccccn1.
What is the InChIKey of 4-hydroxy-4-pyridin-2-ylbutanoic acid?
The InChIKey is HQQJIGAKVLXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6,8,11H,4-5H2,(H,12,13).
What are the key properties of 4-hydroxy-4-pyridin-2-ylbutanoic acid?
4-hydroxy-4-pyridin-2-ylbutanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 82408614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).