ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate

C15H25NO4 — CID 154169016

IUPACethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
SMILESCCOC(=O)C(C#N)C(C)(C)C(=O)CC(C)(C)OCC
InChIInChI=1S/C15H25NO4/c1-7-19-13(18)11(10-16)15(5,6)12(17)9-14(3,4)20-8-2/h11H,7-9H2,1-6H3
InChIKeyDNRRHWMCLGRXCF-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.49
Rot. Bonds8

About ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate

ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate (PubChem CID 154169016) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
PubChem CID154169016
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nameethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
SMILESCCOC(=O)C(C#N)C(C)(C)C(=O)CC(C)(C)OCC
InChIInChI=1S/C15H25NO4/c1-7-19-13(18)11(10-16)15(5,6)12(17)9-14(3,4)20-8-2/h11H,7-9H2,1-6H3
InChIKeyDNRRHWMCLGRXCF-UHFFFAOYSA-N
XLogP2.49
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate?
The IUPAC name of ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate (CID 154169016) is ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate.
What is the SMILES notation for ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate?
The canonical SMILES for ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate is CCOC(=O)C(C#N)C(C)(C)C(=O)CC(C)(C)OCC.
What is the InChIKey of ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate?
The InChIKey is DNRRHWMCLGRXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-19-13(18)11(10-16)15(5,6)12(17)9-14(3,4)20-8-2/h11H,7-9H2,1-6H3.
What are the key properties of ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate?
ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate has a molecular weight of 283.37 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate is sourced from PubChem (CID 154169016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).