ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate

C11H17NO4 — CID 54000963

IUPACethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)C(C#N)CC1(CC)OCCO1
InChIInChI=1S/C11H17NO4/c1-3-11(15-5-6-16-11)7-9(8-12)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyKLOMROGGKUPJKQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.23
Rot. Bonds5

About ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate

ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate (PubChem CID 54000963) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate
PubChem CID54000963
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate
SMILESCCOC(=O)C(C#N)CC1(CC)OCCO1
InChIInChI=1S/C11H17NO4/c1-3-11(15-5-6-16-11)7-9(8-12)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyKLOMROGGKUPJKQ-UHFFFAOYSA-N
XLogP1.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.23
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-ethyl-1,3-dioxolan-2-yl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate (CID 54000963) is ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate is CCOC(=O)C(C#N)CC1(CC)OCCO1.
What is the InChIKey of ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate?
The InChIKey is KLOMROGGKUPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-11(15-5-6-16-11)7-9(8-12)10(13)14-4-2/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate?
ethyl 2-cyano-3-(2-ethyl-1,3-dioxolan-2-yl)propanoate has a molecular weight of 227.26 g/mol, XLogP of 1.23, 5 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-ethyl-1,3-dioxolan-2-yl)propanoate is sourced from PubChem (CID 54000963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).