benzyl 2-ethoxy-4-oxobutanoate

C13H16O4 — CID 88602770

IUPACbenzyl 2-ethoxy-4-oxobutanoate
SMILESCCOC(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-16-12(8-9-14)13(15)17-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3
InChIKeyAZABFAZBYOYFGB-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.72
Rot. Bonds7

About benzyl 2-ethoxy-4-oxobutanoate

benzyl 2-ethoxy-4-oxobutanoate (PubChem CID 88602770) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzyl 2-ethoxy-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-ethoxy-4-oxobutanoate
PubChem CID88602770
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebenzyl 2-ethoxy-4-oxobutanoate
SMILESCCOC(CC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H16O4/c1-2-16-12(8-9-14)13(15)17-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3
InChIKeyAZABFAZBYOYFGB-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.72
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 (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
methanol;3-phenylmethoxybutanal
CID 170758415
benzyl 2-formylpentanoate
CID 173416593
benzyl 2-diethoxyphosphoryloxypent-4-enoate
CID 102108572
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate
CID 163839906
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
diethyl 3-phenylmethoxypentanedioate
CID 73212048
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl [4-oxobutan-2-yl(phenylmethoxycarbonyl)amino] carbonate
CID 74931065
3-phenylmethoxypentanedial
CID 154678181
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethoxy-4-oxobutanoate?
The IUPAC name of benzyl 2-ethoxy-4-oxobutanoate (CID 88602770) is benzyl 2-ethoxy-4-oxobutanoate.
What is the SMILES notation for benzyl 2-ethoxy-4-oxobutanoate?
The canonical SMILES for benzyl 2-ethoxy-4-oxobutanoate is CCOC(CC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethoxy-4-oxobutanoate?
The InChIKey is AZABFAZBYOYFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-16-12(8-9-14)13(15)17-10-11-6-4-3-5-7-11/h3-7,9,12H,2,8,10H2,1H3.
What are the key properties of benzyl 2-ethoxy-4-oxobutanoate?
benzyl 2-ethoxy-4-oxobutanoate has a molecular weight of 236.27 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethoxy-4-oxobutanoate is sourced from PubChem (CID 88602770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).