ethyl 3-formyl-5-(3-oxopropyl)benzoate

C13H14O4 — CID 134642858

IUPACethyl 3-formyl-5-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(CCC=O)c1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h5-9H,2-4H2,1H3
InChIKeyWZRAPASWJHBBAP-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.81
Rot. Bonds6

About ethyl 3-formyl-5-(3-oxopropyl)benzoate

ethyl 3-formyl-5-(3-oxopropyl)benzoate (PubChem CID 134642858) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-formyl-5-(3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-formyl-5-(3-oxopropyl)benzoate
PubChem CID134642858
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 3-formyl-5-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(C=O)cc(CCC=O)c1
InChIInChI=1S/C13H14O4/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h5-9H,2-4H2,1H3
InChIKeyWZRAPASWJHBBAP-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
ethyl 3-nitro-5-(3-oxopropyl)benzoate
CID 134641921
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872
ethyl 3-formyl-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
CID 87996720
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
CID 134642627

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-5-(3-oxopropyl)benzoate?
The IUPAC name of ethyl 3-formyl-5-(3-oxopropyl)benzoate (CID 134642858) is ethyl 3-formyl-5-(3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-formyl-5-(3-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-formyl-5-(3-oxopropyl)benzoate is CCOC(=O)c1cc(C=O)cc(CCC=O)c1.
What is the InChIKey of ethyl 3-formyl-5-(3-oxopropyl)benzoate?
The InChIKey is WZRAPASWJHBBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h5-9H,2-4H2,1H3.
What are the key properties of ethyl 3-formyl-5-(3-oxopropyl)benzoate?
ethyl 3-formyl-5-(3-oxopropyl)benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-5-(3-oxopropyl)benzoate is sourced from PubChem (CID 134642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).