2-oxo-3-(3-propoxyphenyl)propanoic acid

C12H14O4 — CID 62497459

IUPAC2-oxo-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(CC(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-6-16-10-5-3-4-9(7-10)8-11(13)12(14)15/h3-5,7H,2,6,8H2,1H3,(H,14,15)
InChIKeyMTDYFOJHGRTLJB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds6

About 2-oxo-3-(3-propoxyphenyl)propanoic acid

2-oxo-3-(3-propoxyphenyl)propanoic acid (PubChem CID 62497459) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-oxo-3-(3-propoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(3-propoxyphenyl)propanoic acid
PubChem CID62497459
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-oxo-3-(3-propoxyphenyl)propanoic acid
SMILESCCCOc1cccc(CC(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-2-6-16-10-5-3-4-9(7-10)8-11(13)12(14)15/h3-5,7H,2,6,8H2,1H3,(H,14,15)
InChIKeyMTDYFOJHGRTLJB-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-octoxyphenyl)acetic acid
CID 11975056
1-(3-butoxyphenyl)butan-2-one
CID 82161239
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65056223
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831
2-(4-ethylphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951471
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256
6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 122112816

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(3-propoxyphenyl)propanoic acid?
The IUPAC name of 2-oxo-3-(3-propoxyphenyl)propanoic acid (CID 62497459) is 2-oxo-3-(3-propoxyphenyl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(3-propoxyphenyl)propanoic acid?
The canonical SMILES for 2-oxo-3-(3-propoxyphenyl)propanoic acid is CCCOc1cccc(CC(=O)C(=O)O)c1.
What is the InChIKey of 2-oxo-3-(3-propoxyphenyl)propanoic acid?
The InChIKey is MTDYFOJHGRTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-16-10-5-3-4-9(7-10)8-11(13)12(14)15/h3-5,7H,2,6,8H2,1H3,(H,14,15).
What are the key properties of 2-oxo-3-(3-propoxyphenyl)propanoic acid?
2-oxo-3-(3-propoxyphenyl)propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(3-propoxyphenyl)propanoic acid is sourced from PubChem (CID 62497459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).