3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid

C20H28O6 — CID 22184567

IUPAC3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1ccc(CC)c(CC)c1)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-5-15-10-9-14(11-16(15)6-2)12-20(13-17(21)22,18(23)25-7-3)19(24)26-8-4/h9-11H,5-8,12-13H2,1-4H3,(H,21,22)
InChIKeyJILLRMOOPYDNBI-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.94
Rot. Bonds10

About 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid

3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (PubChem CID 22184567) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
PubChem CID22184567
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1ccc(CC)c(CC)c1)C(=O)OCC
InChIInChI=1S/C20H28O6/c1-5-15-10-9-14(11-16(15)6-2)12-20(13-17(21)22,18(23)25-7-3)19(24)26-8-4/h9-11H,5-8,12-13H2,1-4H3,(H,21,22)
InChIKeyJILLRMOOPYDNBI-UHFFFAOYSA-N
XLogP2.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.94
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

3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 68578993
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The IUPAC name of 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (CID 22184567) is 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.
What is the SMILES notation for 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The canonical SMILES for 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)(Cc1ccc(CC)c(CC)c1)C(=O)OCC.
What is the InChIKey of 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The InChIKey is JILLRMOOPYDNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-5-15-10-9-14(11-16(15)6-2)12-20(13-17(21)22,18(23)25-7-3)19(24)26-8-4/h9-11H,5-8,12-13H2,1-4H3,(H,21,22).
What are the key properties of 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid has a molecular weight of 364.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is sourced from PubChem (CID 22184567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).