2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid

C11H12O5 — CID 21287011

IUPAC2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
SMILESCC(=O)c1ccc(OCC(=O)O)c(C)c1O
InChIInChI=1S/C11H12O5/c1-6-9(16-5-10(13)14)4-3-8(7(2)12)11(6)15/h3-4,15H,5H2,1-2H3,(H,13,14)
InChIKeyYJNGRVQNRPSKCU-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.37
Rot. Bonds4

About 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid

2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid (PubChem CID 21287011) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
PubChem CID21287011
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
SMILESCC(=O)c1ccc(OCC(=O)O)c(C)c1O
InChIInChI=1S/C11H12O5/c1-6-9(16-5-10(13)14)4-3-8(7(2)12)11(6)15/h3-4,15H,5H2,1-2H3,(H,13,14)
InChIKeyYJNGRVQNRPSKCU-UHFFFAOYSA-N
XLogP1.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
2-(6-acetyl-5-hydroxynaphthalen-1-yl)oxyacetic acid
CID 23318370
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
CID 53318156
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
1-[2-hydroxy-3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone;hydrochloride
CID 16736967
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid
CID 163653020
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid?
The IUPAC name of 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid (CID 21287011) is 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid?
The canonical SMILES for 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid is CC(=O)c1ccc(OCC(=O)O)c(C)c1O.
What is the InChIKey of 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid?
The InChIKey is YJNGRVQNRPSKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-9(16-5-10(13)14)4-3-8(7(2)12)11(6)15/h3-4,15H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid?
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid has a molecular weight of 224.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid is sourced from PubChem (CID 21287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).