2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

C15H20O6 — CID 103973824

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C15H20O6/c1-5-21-14(18)15(2,13(16)17)9-10-6-7-11(19-3)12(8-10)20-4/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyWBLPCJIIKBTBMI-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.90
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid

2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (PubChem CID 103973824) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
PubChem CID103973824
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C15H20O6/c1-5-21-14(18)15(2,13(16)17)9-10-6-7-11(19-3)12(8-10)20-4/h6-8H,5,9H2,1-4H3,(H,16,17)
InChIKeyWBLPCJIIKBTBMI-UHFFFAOYSA-N
XLogP1.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-2-hydroxy-2-methylpropanoate
CID 18987060
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
4-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-methylbutanoic acid
CID 65233704
ethyl (2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,3-dimethylbutanoate
CID 95980819
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
CID 102639129
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
2-[(3,4-dimethoxyphenyl)methyl]-2-ethylbutan-1-amine
CID 82111063

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid (CID 103973824) is 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is WBLPCJIIKBTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-21-14(18)15(2,13(16)17)9-10-6-7-11(19-3)12(8-10)20-4/h6-8H,5,9H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid?
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 103973824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).