ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate

C19H26O5 — CID 165350906

IUPACethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C(=O)CC(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H26O5/c1-5-23-18(21)15-9-7-14(8-10-15)12-16(19(22)24-6-2)17(20)11-13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeySDJHPEYVDORYOH-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.20
Rot. Bonds9

About ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate

ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate (PubChem CID 165350906) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
PubChem CID165350906
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C(=O)CC(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H26O5/c1-5-23-18(21)15-9-7-14(8-10-15)12-16(19(22)24-6-2)17(20)11-13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeySDJHPEYVDORYOH-UHFFFAOYSA-N
XLogP3.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
CID 139211043
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
amino 4-(2-methylpropyl)benzoate
CID 163714335
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate?
The IUPAC name of ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate (CID 165350906) is ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate.
What is the SMILES notation for ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate?
The canonical SMILES for ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate is CCOC(=O)c1ccc(CC(C(=O)CC(C)C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate?
The InChIKey is SDJHPEYVDORYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-23-18(21)15-9-7-14(8-10-15)12-16(19(22)24-6-2)17(20)11-13(3)4/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate?
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate has a molecular weight of 334.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate is sourced from PubChem (CID 165350906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).