ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate

C12H19NO4 — CID 123467318

IUPACethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C#N)CC1COC(C)(C)O1
InChIInChI=1S/C12H19NO4/c1-5-15-10(14)12(4,8-13)6-9-7-16-11(2,3)17-9/h9H,5-7H2,1-4H3
InChIKeyPZRDOWDSMRARRB-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.62
Rot. Bonds4

About ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate

ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate (PubChem CID 123467318) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate
PubChem CID123467318
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C#N)CC1COC(C)(C)O1
InChIInChI=1S/C12H19NO4/c1-5-15-10(14)12(4,8-13)6-9-7-16-11(2,3)17-9/h9H,5-7H2,1-4H3
InChIKeyPZRDOWDSMRARRB-UHFFFAOYSA-N
XLogP1.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate (CID 123467318) is ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate is CCOC(=O)C(C)(C#N)CC1COC(C)(C)O1.
What is the InChIKey of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate?
The InChIKey is PZRDOWDSMRARRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-15-10(14)12(4,8-13)6-9-7-16-11(2,3)17-9/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate?
ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate has a molecular weight of 241.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylpropanoate is sourced from PubChem (CID 123467318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).