ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate

C20H24O6 — CID 3841077

IUPACethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)CC(C)(C(C)=O)C(=O)C1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C20H24O6/c1-4-25-16(22)11-20(3,13(2)21)18(23)17-15(12-26-19(17)24)10-14-8-6-5-7-9-14/h5-9,15,17H,4,10-12H2,1-3H3
InChIKeyVKAAZULGBRTUNI-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.14
Rot. Bonds8

About ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate

ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate (PubChem CID 3841077) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate
PubChem CID3841077
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Nameethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate
SMILESCCOC(=O)CC(C)(C(C)=O)C(=O)C1C(=O)OCC1Cc1ccccc1
InChIInChI=1S/C20H24O6/c1-4-25-16(22)11-20(3,13(2)21)18(23)17-15(12-26-19(17)24)10-14-8-6-5-7-9-14/h5-9,15,17H,4,10-12H2,1-3H3
InChIKeyVKAAZULGBRTUNI-UHFFFAOYSA-N
XLogP2.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 246929
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CID 297900
Ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)tetrahydrofuran-3-carboxylate
CID 5150250
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
Ethyl 2-acetyl-4-oxo-4-phenylbutanoate
CID 312893
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 5,5-dimethyl-4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-2-oxooxolane-3-carboxylate
CID 5028321
Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate?
The IUPAC name of ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate (CID 3841077) is ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate.
What is the SMILES notation for ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate?
The canonical SMILES for ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate is CCOC(=O)CC(C)(C(C)=O)C(=O)C1C(=O)OCC1Cc1ccccc1.
What is the InChIKey of ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate?
The InChIKey is VKAAZULGBRTUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-4-25-16(22)11-20(3,13(2)21)18(23)17-15(12-26-19(17)24)10-14-8-6-5-7-9-14/h5-9,15,17H,4,10-12H2,1-3H3.
What are the key properties of ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate?
ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate has a molecular weight of 360.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-benzyl-2-oxooxolane-3-carbonyl)-3-methyl-4-oxopentanoate is sourced from PubChem (CID 3841077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).