(2R)-2-cyano-3,3-diethoxybutan-2-olate

C9H16NO3- — CID 101141232

IUPAC(2R)-2-cyano-3,3-diethoxybutan-2-olate
SMILESCCOC(C)(OCC)[C@](C)([O-])C#N
InChIInChI=1S/C9H16NO3/c1-5-12-9(4,13-6-2)8(3,11)7-10/h5-6H2,1-4H3/q-1/t8-/m1/s1
InChIKeyPWFSPWHDBAFARX-MRVPVSSYSA-N
MW186.23 g/mol
LogP0.42
Rot. Bonds5

About (2R)-2-cyano-3,3-diethoxybutan-2-olate

(2R)-2-cyano-3,3-diethoxybutan-2-olate (PubChem CID 101141232) has the molecular formula C9H16NO3- and a molecular weight of 186.23 g/mol. Its IUPAC name is (2R)-2-cyano-3,3-diethoxybutan-2-olate.

Molecular Properties

Compound Name(2R)-2-cyano-3,3-diethoxybutan-2-olate
PubChem CID101141232
Molecular FormulaC9H16NO3-
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(2R)-2-cyano-3,3-diethoxybutan-2-olate
SMILESCCOC(C)(OCC)[C@](C)([O-])C#N
InChIInChI=1S/C9H16NO3/c1-5-12-9(4,13-6-2)8(3,11)7-10/h5-6H2,1-4H3/q-1/t8-/m1/s1
InChIKeyPWFSPWHDBAFARX-MRVPVSSYSA-N
XLogP0.42
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-diethoxyethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 87439986
2,2-diethoxy-2-methoxyacetonitrile
CID 173433475
2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
CID 71309473
2-ethoxy-2-methylpropane
CID 12512
2-ethoxy-2-(113C)methyl(1,3-13C2)propane
CID 71308925
2,2-diethoxy-3-oxobutanenitrile
CID 57185077
(2-ethoxy-2-methylpropyl)cyanamide
CID 114942123
1,2,2-triethoxy-1-silylpropan-1-amine
CID 173454722
1,2,2-triethoxy-1-silylpropane-1-thiol
CID 173082949
2,3-diethoxy-2-hydroxypropanenitrile
CID 88744679
2-ethoxy-3,3-dimethylbutan-2-ol
CID 141378500
2,2,3,4-tetramethylhexanenitrile
CID 130631375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3,3-diethoxybutan-2-olate?
The IUPAC name of (2R)-2-cyano-3,3-diethoxybutan-2-olate (CID 101141232) is (2R)-2-cyano-3,3-diethoxybutan-2-olate.
What is the SMILES notation for (2R)-2-cyano-3,3-diethoxybutan-2-olate?
The canonical SMILES for (2R)-2-cyano-3,3-diethoxybutan-2-olate is CCOC(C)(OCC)[C@](C)([O-])C#N.
What is the InChIKey of (2R)-2-cyano-3,3-diethoxybutan-2-olate?
The InChIKey is PWFSPWHDBAFARX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16NO3/c1-5-12-9(4,13-6-2)8(3,11)7-10/h5-6H2,1-4H3/q-1/t8-/m1/s1.
What are the key properties of (2R)-2-cyano-3,3-diethoxybutan-2-olate?
(2R)-2-cyano-3,3-diethoxybutan-2-olate has a molecular weight of 186.23 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3,3-diethoxybutan-2-olate is sourced from PubChem (CID 101141232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).