ethyl (2R)-2-cyano-4,4-diethoxybutanoate

C11H19NO4 — CID 40640298

IUPACethyl (2R)-2-cyano-4,4-diethoxybutanoate
SMILESCCOC(=O)[C@@H](C#N)CC(OCC)OCC
InChIInChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyAHKACZDKUNMFBD-SECBINFHSA-N
MW229.28 g/mol
LogP1.48
Rot. Bonds8

About ethyl (2R)-2-cyano-4,4-diethoxybutanoate

ethyl (2R)-2-cyano-4,4-diethoxybutanoate (PubChem CID 40640298) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-4,4-diethoxybutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-4,4-diethoxybutanoate
PubChem CID40640298
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (2R)-2-cyano-4,4-diethoxybutanoate
SMILESCCOC(=O)[C@@H](C#N)CC(OCC)OCC
InChIInChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyAHKACZDKUNMFBD-SECBINFHSA-N
XLogP1.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,4-dicyanopentanedioate
CID 15932776
2-(2,2-diethoxyethyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 21459534
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
diethyl (2R)-2-cyanopentanedioate
CID 51381364
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
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-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
CID 10706129

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-4,4-diethoxybutanoate?
The IUPAC name of ethyl (2R)-2-cyano-4,4-diethoxybutanoate (CID 40640298) is ethyl (2R)-2-cyano-4,4-diethoxybutanoate.
What is the SMILES notation for ethyl (2R)-2-cyano-4,4-diethoxybutanoate?
The canonical SMILES for ethyl (2R)-2-cyano-4,4-diethoxybutanoate is CCOC(=O)[C@@H](C#N)CC(OCC)OCC.
What is the InChIKey of ethyl (2R)-2-cyano-4,4-diethoxybutanoate?
The InChIKey is AHKACZDKUNMFBD-SECBINFHSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-cyano-4,4-diethoxybutanoate?
ethyl (2R)-2-cyano-4,4-diethoxybutanoate has a molecular weight of 229.28 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-4,4-diethoxybutanoate is sourced from PubChem (CID 40640298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).