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

C18H24O6 — CID 68578993

IUPAC3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1ccc(C)c(C)c1)C(=O)OCC
InChIInChI=1S/C18H24O6/c1-5-23-16(21)18(11-15(19)20,17(22)24-6-2)10-14-8-7-12(3)13(4)9-14/h7-9H,5-6,10-11H2,1-4H3,(H,19,20)
InChIKeySMZBQGSVMIVQJO-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.43
Rot. Bonds8

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

3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (PubChem CID 68578993) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
PubChem CID68578993
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)(Cc1ccc(C)c(C)c1)C(=O)OCC
InChIInChI=1S/C18H24O6/c1-5-23-16(21)18(11-15(19)20,17(22)24-6-2)10-14-8-7-12(3)13(4)9-14/h7-9H,5-6,10-11H2,1-4H3,(H,19,20)
InChIKeySMZBQGSVMIVQJO-UHFFFAOYSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.43
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-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 22184567
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
1,2-dimethyl-4-(2,2,2-triethoxyethyl)benzene
CID 62903326
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid (CID 68578993) is 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)(Cc1ccc(C)c(C)c1)C(=O)OCC.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
The InChIKey is SMZBQGSVMIVQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-5-23-16(21)18(11-15(19)20,17(22)24-6-2)10-14-8-7-12(3)13(4)9-14/h7-9H,5-6,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid?
3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid is sourced from PubChem (CID 68578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).