2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid

C12H16O4 — CID 83891571

IUPAC2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid
SMILESCC(C)OCc1cccc(CC(=O)O)c1O
InChIInChI=1S/C12H16O4/c1-8(2)16-7-10-5-3-4-9(12(10)15)6-11(13)14/h3-5,8,15H,6-7H2,1-2H3,(H,13,14)
InChIKeyZQRJBHXOYDRLLY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.94
Rot. Bonds5

About 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid

2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid (PubChem CID 83891571) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid
PubChem CID83891571
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid
SMILESCC(C)OCc1cccc(CC(=O)O)c1O
InChIInChI=1S/C12H16O4/c1-8(2)16-7-10-5-3-4-9(12(10)15)6-11(13)14/h3-5,8,15H,6-7H2,1-2H3,(H,13,14)
InChIKeyZQRJBHXOYDRLLY-UHFFFAOYSA-N
XLogP1.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid (CID 83891571) is 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid is CC(C)OCc1cccc(CC(=O)O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid?
The InChIKey is ZQRJBHXOYDRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(2)16-7-10-5-3-4-9(12(10)15)6-11(13)14/h3-5,8,15H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid?
2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid has a molecular weight of 224.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(propan-2-yloxymethyl)phenyl]acetic acid is sourced from PubChem (CID 83891571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).