ethyl 2-formyl-3-propanoylbenzoate

C13H14O4 — CID 134642892

IUPACethyl 2-formyl-3-propanoylbenzoate
SMILESCCOC(=O)c1cccc(C(=O)CC)c1C=O
InChIInChI=1S/C13H14O4/c1-3-12(15)9-6-5-7-10(11(9)8-14)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIUUSNFPKMFZESM-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-formyl-3-propanoylbenzoate

ethyl 2-formyl-3-propanoylbenzoate (PubChem CID 134642892) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 2-formyl-3-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 2-formyl-3-propanoylbenzoate
PubChem CID134642892
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 2-formyl-3-propanoylbenzoate
SMILESCCOC(=O)c1cccc(C(=O)CC)c1C=O
InChIInChI=1S/C13H14O4/c1-3-12(15)9-6-5-7-10(11(9)8-14)13(16)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIUUSNFPKMFZESM-UHFFFAOYSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.27
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-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989
ethyl 3-(2-cyanoethyl)-2-formylbenzoate
CID 134642027
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
(2-ethoxycarbonyl-6-propanoylphenyl) furan-2-carboxylate
CID 19972749
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 2-formamido-3-methylbenzoate
CID 168653246
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3-propanoylbenzoate?
The IUPAC name of ethyl 2-formyl-3-propanoylbenzoate (CID 134642892) is ethyl 2-formyl-3-propanoylbenzoate.
What is the SMILES notation for ethyl 2-formyl-3-propanoylbenzoate?
The canonical SMILES for ethyl 2-formyl-3-propanoylbenzoate is CCOC(=O)c1cccc(C(=O)CC)c1C=O.
What is the InChIKey of ethyl 2-formyl-3-propanoylbenzoate?
The InChIKey is IUUSNFPKMFZESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-12(15)9-6-5-7-10(11(9)8-14)13(16)17-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-formyl-3-propanoylbenzoate?
ethyl 2-formyl-3-propanoylbenzoate has a molecular weight of 234.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3-propanoylbenzoate is sourced from PubChem (CID 134642892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).