3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate

C16H20O5 — CID 70677212

IUPAC3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)14(10-9-12(2)17)16(19)21-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3
InChIKeyTZYPAJIZKNBSCJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.28
Rot. Bonds8

About 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate

3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate (PubChem CID 70677212) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
PubChem CID70677212
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
SMILESCCOC(=O)C(CCC(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O5/c1-3-20-15(18)14(10-9-12(2)17)16(19)21-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3
InChIKeyTZYPAJIZKNBSCJ-UHFFFAOYSA-N
XLogP2.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.28
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

1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate (CID 70677212) is 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate is CCOC(=O)C(CCC(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate?
The InChIKey is TZYPAJIZKNBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-20-15(18)14(10-9-12(2)17)16(19)21-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate?
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate has a molecular weight of 292.33 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate is sourced from PubChem (CID 70677212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).