ethyl 2-cyano-4-hydroxy-4-methylpentanoate

C9H15NO3 — CID 114290111

IUPACethyl 2-cyano-4-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(C#N)CC(C)(C)O
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)7(6-10)5-9(2,3)12/h7,12H,4-5H2,1-3H3
InChIKeyJLRQXTNZJIQWBP-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.85
Rot. Bonds4

About ethyl 2-cyano-4-hydroxy-4-methylpentanoate

ethyl 2-cyano-4-hydroxy-4-methylpentanoate (PubChem CID 114290111) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-cyano-4-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-hydroxy-4-methylpentanoate
PubChem CID114290111
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-cyano-4-hydroxy-4-methylpentanoate
SMILESCCOC(=O)C(C#N)CC(C)(C)O
InChIInChI=1S/C9H15NO3/c1-4-13-8(11)7(6-10)5-9(2,3)12/h7,12H,4-5H2,1-3H3
InChIKeyJLRQXTNZJIQWBP-UHFFFAOYSA-N
XLogP0.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
diethyl 2,4-dicyanopentanedioate
CID 15932776
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
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
ethyl 2-cyano-3,3-dimethylpentanoate
CID 15446073
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
CID 10706129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-hydroxy-4-methylpentanoate?
The IUPAC name of ethyl 2-cyano-4-hydroxy-4-methylpentanoate (CID 114290111) is ethyl 2-cyano-4-hydroxy-4-methylpentanoate.
What is the SMILES notation for ethyl 2-cyano-4-hydroxy-4-methylpentanoate?
The canonical SMILES for ethyl 2-cyano-4-hydroxy-4-methylpentanoate is CCOC(=O)C(C#N)CC(C)(C)O.
What is the InChIKey of ethyl 2-cyano-4-hydroxy-4-methylpentanoate?
The InChIKey is JLRQXTNZJIQWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-8(11)7(6-10)5-9(2,3)12/h7,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-cyano-4-hydroxy-4-methylpentanoate?
ethyl 2-cyano-4-hydroxy-4-methylpentanoate has a molecular weight of 185.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-hydroxy-4-methylpentanoate is sourced from PubChem (CID 114290111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).