ethyl 2-cyano-4,4-dimethylpentanoate

C10H17NO2 — CID 154241927

IUPACethyl 2-cyano-4,4-dimethylpentanoate
SMILESCCOC(=O)C(C#N)CC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-5-13-9(12)8(7-11)6-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyFGDNPFBRWCLVNY-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.13
Rot. Bonds3

About ethyl 2-cyano-4,4-dimethylpentanoate

ethyl 2-cyano-4,4-dimethylpentanoate (PubChem CID 154241927) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-cyano-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4,4-dimethylpentanoate
PubChem CID154241927
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-cyano-4,4-dimethylpentanoate
SMILESCCOC(=O)C(C#N)CC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-5-13-9(12)8(7-11)6-10(2,3)4/h8H,5-6H2,1-4H3
InChIKeyFGDNPFBRWCLVNY-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
2-acetyl-4,4-dimethylpentanenitrile
CID 167594971
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate
CID 91495688
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4,4-dimethylpentanoate?
The IUPAC name of ethyl 2-cyano-4,4-dimethylpentanoate (CID 154241927) is ethyl 2-cyano-4,4-dimethylpentanoate.
What is the SMILES notation for ethyl 2-cyano-4,4-dimethylpentanoate?
The canonical SMILES for ethyl 2-cyano-4,4-dimethylpentanoate is CCOC(=O)C(C#N)CC(C)(C)C.
What is the InChIKey of ethyl 2-cyano-4,4-dimethylpentanoate?
The InChIKey is FGDNPFBRWCLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-13-9(12)8(7-11)6-10(2,3)4/h8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-cyano-4,4-dimethylpentanoate?
ethyl 2-cyano-4,4-dimethylpentanoate has a molecular weight of 183.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4,4-dimethylpentanoate is sourced from PubChem (CID 154241927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).