ethyl 2-cyano-3,3-dimethylpentanoate

C10H17NO2 — CID 15446073

IUPACethyl 2-cyano-3,3-dimethylpentanoate
SMILESCCOC(=O)C(C#N)C(C)(C)CC
InChIInChI=1S/C10H17NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h8H,5-6H2,1-4H3
InChIKeyCEXKMVSPTUOXFT-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-cyano-3,3-dimethylpentanoate

ethyl 2-cyano-3,3-dimethylpentanoate (PubChem CID 15446073) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-cyano-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,3-dimethylpentanoate
PubChem CID15446073
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-cyano-3,3-dimethylpentanoate
SMILESCCOC(=O)C(C#N)C(C)(C)CC
InChIInChI=1S/C10H17NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h8H,5-6H2,1-4H3
InChIKeyCEXKMVSPTUOXFT-UHFFFAOYSA-N
XLogP2.13
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-3,3-dimethylpent-4-ynoate
CID 14985551
ethyl 2-cyano-6-ethoxy-3,3,6-trimethyl-4-oxoheptanoate
CID 154169016
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl 3-bis(4-methylphenyl)phosphoryl-2-cyano-3-methylbutanoate
CID 57337338
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl 2-cyano-4-ethyl-3-oxohexanoate
CID 91117110
diethyl 2-(dicyanomethyl)-2,3-dimethylbutanedioate
CID 170904307
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,3-dimethylpentanoate?
The IUPAC name of ethyl 2-cyano-3,3-dimethylpentanoate (CID 15446073) is ethyl 2-cyano-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 2-cyano-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 2-cyano-3,3-dimethylpentanoate is CCOC(=O)C(C#N)C(C)(C)CC.
What is the InChIKey of ethyl 2-cyano-3,3-dimethylpentanoate?
The InChIKey is CEXKMVSPTUOXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-10(3,4)8(7-11)9(12)13-6-2/h8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-cyano-3,3-dimethylpentanoate?
ethyl 2-cyano-3,3-dimethylpentanoate has a molecular weight of 183.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,3-dimethylpentanoate is sourced from PubChem (CID 15446073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).