4-hydroxy-4-phenylbutanoic acid

C10H12O3 — CID 6483718

IUPAC4-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)CCC(O)c1ccccc1
InChIInChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyOGQGIKZPOBBMNO-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.58
Rot. Bonds4

About 4-hydroxy-4-phenylbutanoic acid

4-hydroxy-4-phenylbutanoic acid (PubChem CID 6483718) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-hydroxy-4-phenylbutanoic acid
PubChem CID6483718
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)CCC(O)c1ccccc1
InChIInChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyOGQGIKZPOBBMNO-UHFFFAOYSA-N
XLogP1.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 4-hydroxy-4-phenylbutanoic acid (CID 6483718) is 4-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 4-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 4-hydroxy-4-phenylbutanoic acid is O=C(O)CCC(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-4-phenylbutanoic acid?
The InChIKey is OGQGIKZPOBBMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13).
What are the key properties of 4-hydroxy-4-phenylbutanoic acid?
4-hydroxy-4-phenylbutanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 6483718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).