ethyl 5-cyano-5-methylhexanoate

C10H17NO2 — CID 87845713

IUPACethyl 5-cyano-5-methylhexanoate
SMILESCCOC(=O)CCCC(C)(C)C#N
InChIInChI=1S/C10H17NO2/c1-4-13-9(12)6-5-7-10(2,3)8-11/h4-7H2,1-3H3
InChIKeyODKKRXMKIXLZGV-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.27
Rot. Bonds5

About ethyl 5-cyano-5-methylhexanoate

ethyl 5-cyano-5-methylhexanoate (PubChem CID 87845713) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 5-cyano-5-methylhexanoate.

Molecular Properties

Compound Nameethyl 5-cyano-5-methylhexanoate
PubChem CID87845713
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 5-cyano-5-methylhexanoate
SMILESCCOC(=O)CCCC(C)(C)C#N
InChIInChI=1S/C10H17NO2/c1-4-13-9(12)6-5-7-10(2,3)8-11/h4-7H2,1-3H3
InChIKeyODKKRXMKIXLZGV-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-5-methylhexanoate?
The IUPAC name of ethyl 5-cyano-5-methylhexanoate (CID 87845713) is ethyl 5-cyano-5-methylhexanoate.
What is the SMILES notation for ethyl 5-cyano-5-methylhexanoate?
The canonical SMILES for ethyl 5-cyano-5-methylhexanoate is CCOC(=O)CCCC(C)(C)C#N.
What is the InChIKey of ethyl 5-cyano-5-methylhexanoate?
The InChIKey is ODKKRXMKIXLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-13-9(12)6-5-7-10(2,3)8-11/h4-7H2,1-3H3.
What are the key properties of ethyl 5-cyano-5-methylhexanoate?
ethyl 5-cyano-5-methylhexanoate has a molecular weight of 183.25 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-5-methylhexanoate is sourced from PubChem (CID 87845713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).