ethyl 4-ethyl-3-(3-oxopropyl)benzoate

C14H18O3 — CID 134641777

IUPACethyl 4-ethyl-3-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC)c(CCC=O)c1
InChIInChI=1S/C14H18O3/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-10H,3-6H2,1-2H3
InChIKeyPHTOYXXYLMWGSN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.56
Rot. Bonds6

About ethyl 4-ethyl-3-(3-oxopropyl)benzoate

ethyl 4-ethyl-3-(3-oxopropyl)benzoate (PubChem CID 134641777) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 4-ethyl-3-(3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-ethyl-3-(3-oxopropyl)benzoate
PubChem CID134641777
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 4-ethyl-3-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(CC)c(CCC=O)c1
InChIInChI=1S/C14H18O3/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-10H,3-6H2,1-2H3
InChIKeyPHTOYXXYLMWGSN-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-3-(3-oxopropyl)benzoate?
The IUPAC name of ethyl 4-ethyl-3-(3-oxopropyl)benzoate (CID 134641777) is ethyl 4-ethyl-3-(3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-ethyl-3-(3-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-ethyl-3-(3-oxopropyl)benzoate is CCOC(=O)c1ccc(CC)c(CCC=O)c1.
What is the InChIKey of ethyl 4-ethyl-3-(3-oxopropyl)benzoate?
The InChIKey is PHTOYXXYLMWGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-11-7-8-13(14(16)17-4-2)10-12(11)6-5-9-15/h7-10H,3-6H2,1-2H3.
What are the key properties of ethyl 4-ethyl-3-(3-oxopropyl)benzoate?
ethyl 4-ethyl-3-(3-oxopropyl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-3-(3-oxopropyl)benzoate is sourced from PubChem (CID 134641777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).