4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid

C14H18O4 — CID 82053193

IUPAC4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCCOc1c(C)cc(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H18O4/c1-4-18-14-10(3)7-9(2)8-11(14)12(15)5-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZYXFCLHPZZPJRJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.75
Rot. Bonds6

About 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid

4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 82053193) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
PubChem CID82053193
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCCOc1c(C)cc(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C14H18O4/c1-4-18-14-10(3)7-9(2)8-11(14)12(15)5-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZYXFCLHPZZPJRJ-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82551893
5-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82551889
methyl 5-(3,5-dimethyl-2-propoxyphenyl)-5-oxopentanoate
CID 82551916
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
CID 143069351
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxy-3,5-dimethylphenyl)ethanone
CID 82053217
4-amino-1-(2-methoxy-3,5-dimethylphenyl)butan-1-one
CID 82341665
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid (CID 82053193) is 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid is CCOc1c(C)cc(C)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is ZYXFCLHPZZPJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-18-14-10(3)7-9(2)8-11(14)12(15)5-6-13(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid?
4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-3,5-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82053193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).