4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid

C13H16O5 — CID 82185770

IUPAC4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
SMILESCCOc1c(CCC(=O)C(=O)O)cccc1OC
InChIInChI=1S/C13H16O5/c1-3-18-12-9(5-4-6-11(12)17-2)7-8-10(14)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyJDDHHUIXHSQPMW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.68
Rot. Bonds7

About 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid

4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid (PubChem CID 82185770) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
PubChem CID82185770
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid
SMILESCCOc1c(CCC(=O)C(=O)O)cccc1OC
InChIInChI=1S/C13H16O5/c1-3-18-12-9(5-4-6-11(12)17-2)7-8-10(14)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyJDDHHUIXHSQPMW-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
(2-ethoxy-3-methoxyphenyl)methyl hydrogen sulfite
CID 174696500
3-(3-methoxy-2-propoxyphenyl)-1-phenylpropan-1-one
CID 82185105
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
3-[3-methoxy-2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 20994175
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid (CID 82185770) is 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid is CCOc1c(CCC(=O)C(=O)O)cccc1OC.
What is the InChIKey of 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid?
The InChIKey is JDDHHUIXHSQPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-18-12-9(5-4-6-11(12)17-2)7-8-10(14)13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid?
4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-3-methoxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 82185770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).