ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate

C9H13NO4 — CID 11344645

IUPACethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC(=O)CC#N
InChIInChI=1S/C9H13NO4/c1-4-13-8(12)9(2,3)14-7(11)5-6-10/h4-5H2,1-3H3
InChIKeyVDNJLUMQMOWISZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.78
Rot. Bonds4

About ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate

ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate (PubChem CID 11344645) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
PubChem CID11344645
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)OC(=O)CC#N
InChIInChI=1S/C9H13NO4/c1-4-13-8(12)9(2,3)14-7(11)5-6-10/h4-5H2,1-3H3
InChIKeyVDNJLUMQMOWISZ-UHFFFAOYSA-N
XLogP0.78
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 2-cyanoacetate;propanedinitrile
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2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
3-methylhexan-3-yl 2-cyanoacetate
CID 73011798
2,2-dimethylpropyl 2-butanoyloxy-2-methylpropanoate
CID 163209297
ethyl 2-cyanoacetate;1-iodobutane
CID 20557399
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
ethyl 2-(dicyanomethylideneamino)oxy-2-methylpropanoate
CID 19812269
ethyl 2-methyl-2-(3-oxopent-1-en-2-yloxy)propanoate
CID 146474057
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
CID 134555767

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate (CID 11344645) is ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate is CCOC(=O)C(C)(C)OC(=O)CC#N.
What is the InChIKey of ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate?
The InChIKey is VDNJLUMQMOWISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-13-8(12)9(2,3)14-7(11)5-6-10/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate?
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate has a molecular weight of 199.21 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate is sourced from PubChem (CID 11344645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).