ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate

C13H19NO3 — CID 10082877

IUPACethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(CCC#N)C1=O
InChIInChI=1S/C13H19NO3/c1-2-17-12(15)9-11-6-3-5-10(13(11)16)7-4-8-14/h10-11H,2-7,9H2,1H3
InChIKeyNTBNGFKXIYKZGR-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate

ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate (PubChem CID 10082877) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate
PubChem CID10082877
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate
SMILESCCOC(=O)CC1CCCC(CCC#N)C1=O
InChIInChI=1S/C13H19NO3/c1-2-17-12(15)9-11-6-3-5-10(13(11)16)7-4-8-14/h10-11H,2-7,9H2,1H3
InChIKeyNTBNGFKXIYKZGR-UHFFFAOYSA-N
XLogP2.23
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate (CID 10082877) is ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate is CCOC(=O)CC1CCCC(CCC#N)C1=O.
What is the InChIKey of ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate?
The InChIKey is NTBNGFKXIYKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-12(15)9-11-6-3-5-10(13(11)16)7-4-8-14/h10-11H,2-7,9H2,1H3.
What are the key properties of ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate?
ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate has a molecular weight of 237.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-cyanoethyl)-2-oxocyclohexyl]acetate is sourced from PubChem (CID 10082877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).