ethyl 2-cyano-3-ethylhexanoate

C11H19NO2 — CID 53401997

IUPACethyl 2-cyano-3-ethylhexanoate
SMILESCCCC(CC)C(C#N)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-7-9(5-2)10(8-12)11(13)14-6-3/h9-10H,4-7H2,1-3H3
InChIKeyCXKBEOLSHXWOCU-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-cyano-3-ethylhexanoate

ethyl 2-cyano-3-ethylhexanoate (PubChem CID 53401997) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-ethylhexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-ethylhexanoate
PubChem CID53401997
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2-cyano-3-ethylhexanoate
SMILESCCCC(CC)C(C#N)C(=O)OCC
InChIInChI=1S/C11H19NO2/c1-4-7-9(5-2)10(8-12)11(13)14-6-3/h9-10H,4-7H2,1-3H3
InChIKeyCXKBEOLSHXWOCU-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-ethylhexanoate?
The IUPAC name of ethyl 2-cyano-3-ethylhexanoate (CID 53401997) is ethyl 2-cyano-3-ethylhexanoate.
What is the SMILES notation for ethyl 2-cyano-3-ethylhexanoate?
The canonical SMILES for ethyl 2-cyano-3-ethylhexanoate is CCCC(CC)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-ethylhexanoate?
The InChIKey is CXKBEOLSHXWOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-7-9(5-2)10(8-12)11(13)14-6-3/h9-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-ethylhexanoate?
ethyl 2-cyano-3-ethylhexanoate has a molecular weight of 197.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-ethylhexanoate is sourced from PubChem (CID 53401997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).