ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate

C12H20O7 — CID 58928740

IUPACethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2/h8-9H,5-7H2,1-4H3
InChIKeyBDAKXYNZILSJFA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.29
Rot. Bonds7

About ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate

ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate (PubChem CID 58928740) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
PubChem CID58928740
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Nameethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C12H20O7/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2/h8-9H,5-7H2,1-4H3
InChIKeyBDAKXYNZILSJFA-UHFFFAOYSA-N
XLogP1.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 91446928
ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate;ethyl 2-hydroxypropanoate
CID 91217463
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 3-(diethylcarbamoyloxy)-2-methylpropanoate
CID 122517581
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
CID 123827890

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The IUPAC name of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate (CID 58928740) is ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate is CCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The InChIKey is BDAKXYNZILSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate has a molecular weight of 276.29 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate is sourced from PubChem (CID 58928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).