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-cyanohexanoate
CID 98011
Ethyl 2-cyano-3-methylvalerate
CID 98123
Ethyl 1-cyanocyclobutane-1-carboxylate
CID 275343
Ethyl 2-cyano-2-ethylbutyrate
CID 74175
Ethyl 2-cyano-3-methylhexanoate
CID 240552
Ethyl 2-cyano-2-cyclopropylacetate
CID 10606956
Ethyl 2-cyano-2-propylpentanoate
CID 99502
Ethyl 2-cyanopentanoate
CID 249721
Methyl 2-cyano-2-propylpentanoate
CID 12349932
Ethyl 2-cyano-2-ethyl-3-methylhexanoate
CID 45489849
Ethyl 2-cyano-4-methylpentanoate
CID 254670
Ethyl 2,4-dicyano-2-methylbutanoate
CID 14568320

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).