2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid

C11H10O5 — CID 90967444

IUPAC2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
SMILESO=CC(C=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H10O5/c12-5-9(6-13)8-1-3-10(4-2-8)16-7-11(14)15/h1-6,9H,7H2,(H,14,15)
InChIKeyCCJOUCUWPILTII-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.63
Rot. Bonds6

About 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid

2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid (PubChem CID 90967444) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
PubChem CID90967444
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
SMILESO=CC(C=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C11H10O5/c12-5-9(6-13)8-1-3-10(4-2-8)16-7-11(14)15/h1-6,9H,7H2,(H,14,15)
InChIKeyCCJOUCUWPILTII-UHFFFAOYSA-N
XLogP0.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)propanedial
CID 3698706
2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
CID 10989451
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-phenoxyacetic acid;titanium
CID 174896747
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
(2R)-2-[4-(carboxymethoxy)phenoxy]propanoic acid
CID 139082726
2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
CID 171899789
2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9157069
magnesium;hydride;2-phenoxyacetic acid
CID 173069745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid (CID 90967444) is 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid is O=CC(C=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid?
The InChIKey is CCJOUCUWPILTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-5-9(6-13)8-1-3-10(4-2-8)16-7-11(14)15/h1-6,9H,7H2,(H,14,15).
What are the key properties of 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid?
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid has a molecular weight of 222.20 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 90967444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).