4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid

C14H18O6 — CID 21430095

IUPAC4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1cc(OC)c(OC)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H18O6/c1-4-20-11-8-13(19-3)12(18-2)7-9(11)10(15)5-6-14(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWJPWZQCYUMKLHO-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.15
Rot. Bonds8

About 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid

4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid (PubChem CID 21430095) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
PubChem CID21430095
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1cc(OC)c(OC)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H18O6/c1-4-20-11-8-13(19-3)12(18-2)7-9(11)10(15)5-6-14(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyWJPWZQCYUMKLHO-UHFFFAOYSA-N
XLogP2.15
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
formic acid;1-(2,4,5-triethoxyphenyl)butan-1-one
CID 166142099
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
1-(2,4-diethoxy-5-hydroxyphenyl)-3-hydroxypropan-1-one
CID 71370054
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-bromo-1-(5-ethoxy-2-methoxyphenyl)propan-1-one
CID 134625052

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid (CID 21430095) is 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid is CCOc1cc(OC)c(OC)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is WJPWZQCYUMKLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-20-11-8-13(19-3)12(18-2)7-9(11)10(15)5-6-14(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid?
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 21430095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).