5-(3-methoxyphenyl)-2-oxopentanoic acid

C12H14O4 — CID 57090432

IUPAC5-(3-methoxyphenyl)-2-oxopentanoic acid
SMILESCOc1cccc(CCCC(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-16-10-6-2-4-9(8-10)5-3-7-11(13)12(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)
InChIKeyKONBZZHAPVZMGY-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.67
Rot. Bonds6

About 5-(3-methoxyphenyl)-2-oxopentanoic acid

5-(3-methoxyphenyl)-2-oxopentanoic acid (PubChem CID 57090432) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-oxopentanoic acid
PubChem CID57090432
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-(3-methoxyphenyl)-2-oxopentanoic acid
SMILESCOc1cccc(CCCC(=O)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-16-10-6-2-4-9(8-10)5-3-7-11(13)12(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15)
InChIKeyKONBZZHAPVZMGY-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

5-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 68746310
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
2-oxo-4-(3-phenoxyphenyl)butanoic acid
CID 82185753
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
[1,8-bis(3-methoxyphenyl)-5-trimethylsilyloxyoct-4-en-4-yl]oxy-trimethylsilane
CID 68525614
[(E)-1,8-bis(3-methoxyphenyl)-5-trimethylsilyloxyoct-4-en-4-yl]oxy-trimethylsilane
CID 68525612
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
CID 82129650

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-oxopentanoic acid?
The IUPAC name of 5-(3-methoxyphenyl)-2-oxopentanoic acid (CID 57090432) is 5-(3-methoxyphenyl)-2-oxopentanoic acid.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-oxopentanoic acid?
The canonical SMILES for 5-(3-methoxyphenyl)-2-oxopentanoic acid is COc1cccc(CCCC(=O)C(=O)O)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-oxopentanoic acid?
The InChIKey is KONBZZHAPVZMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-16-10-6-2-4-9(8-10)5-3-7-11(13)12(14)15/h2,4,6,8H,3,5,7H2,1H3,(H,14,15).
What are the key properties of 5-(3-methoxyphenyl)-2-oxopentanoic acid?
5-(3-methoxyphenyl)-2-oxopentanoic 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 5-(3-methoxyphenyl)-2-oxopentanoic acid is sourced from PubChem (CID 57090432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).