ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate

C14H23NO3 — CID 11780029

IUPACethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
SMILESCCOC(=O)C(C#N)(CCC(C)=O)CCC(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-13(17)14(10-15,8-6-11(2)3)9-7-12(4)16/h11H,5-9H2,1-4H3
InChIKeyYFRSLODQRXMRJO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.86
Rot. Bonds8

About ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate

ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate (PubChem CID 11780029) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
PubChem CID11780029
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate
SMILESCCOC(=O)C(C#N)(CCC(C)=O)CCC(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-13(17)14(10-15,8-6-11(2)3)9-7-12(4)16/h11H,5-9H2,1-4H3
InChIKeyYFRSLODQRXMRJO-UHFFFAOYSA-N
XLogP2.86
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate?
The IUPAC name of ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate (CID 11780029) is ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate is CCOC(=O)C(C#N)(CCC(C)=O)CCC(C)C.
What is the InChIKey of ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate?
The InChIKey is YFRSLODQRXMRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-18-13(17)14(10-15,8-6-11(2)3)9-7-12(4)16/h11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate?
ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate has a molecular weight of 253.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-methylbutyl)-5-oxohexanoate is sourced from PubChem (CID 11780029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).