(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate

C11H18NO3- — CID 101141224

IUPAC(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate
SMILESCCOC1(OCC)CCCC[C@@]1([O-])C#N
InChIInChI=1S/C11H18NO3/c1-3-14-11(15-4-2)8-6-5-7-10(11,13)9-12/h3-8H2,1-2H3/q-1/t10-/m1/s1
InChIKeyAWCRFZXGNLGKSQ-SNVBAGLBSA-N
MW212.27 g/mol
LogP0.95
Rot. Bonds4

About (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate

(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate (PubChem CID 101141224) has the molecular formula C11H18NO3- and a molecular weight of 212.27 g/mol. Its IUPAC name is (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate.

Molecular Properties

Compound Name(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate
PubChem CID101141224
Molecular FormulaC11H18NO3-
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate
SMILESCCOC1(OCC)CCCC[C@@]1([O-])C#N
InChIInChI=1S/C11H18NO3/c1-3-14-11(15-4-2)8-6-5-7-10(11,13)9-12/h3-8H2,1-2H3/q-1/t10-/m1/s1
InChIKeyAWCRFZXGNLGKSQ-SNVBAGLBSA-N
XLogP0.95
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate?
The IUPAC name of (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate (CID 101141224) is (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate.
What is the SMILES notation for (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate?
The canonical SMILES for (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate is CCOC1(OCC)CCCC[C@@]1([O-])C#N.
What is the InChIKey of (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate?
The InChIKey is AWCRFZXGNLGKSQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18NO3/c1-3-14-11(15-4-2)8-6-5-7-10(11,13)9-12/h3-8H2,1-2H3/q-1/t10-/m1/s1.
What are the key properties of (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate?
(1R)-1-cyano-2,2-diethoxycyclohexan-1-olate has a molecular weight of 212.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-cyano-2,2-diethoxycyclohexan-1-olate is sourced from PubChem (CID 101141224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).