ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate

C17H22O5 — CID 166923752

IUPACethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCC(C)C(=O)OCC)cc1
InChIInChI=1S/C17H22O5/c1-4-21-16(19)12(3)6-11-15(18)13-7-9-14(10-8-13)17(20)22-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyJDSJKRUGEJSWIZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.03
Rot. Bonds8

About ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate

ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate (PubChem CID 166923752) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
PubChem CID166923752
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nameethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCC(C)C(=O)OCC)cc1
InChIInChI=1S/C17H22O5/c1-4-21-16(19)12(3)6-11-15(18)13-7-9-14(10-8-13)17(20)22-5-2/h7-10,12H,4-6,11H2,1-3H3
InChIKeyJDSJKRUGEJSWIZ-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
ethyl 4-(4,4-difluoropentanoyl)benzoate
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(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
butane;ethyl 4-aminobenzoate
CID 67389405
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate?
The IUPAC name of ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate (CID 166923752) is ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate.
What is the SMILES notation for ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate?
The canonical SMILES for ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate is CCOC(=O)c1ccc(C(=O)CCC(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate?
The InChIKey is JDSJKRUGEJSWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-21-16(19)12(3)6-11-15(18)13-7-9-14(10-8-13)17(20)22-5-2/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate?
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate is sourced from PubChem (CID 166923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).