(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile

C12H23NO2 — CID 95562319

IUPAC(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile
SMILESCCOC(CC[C@H](C#N)C(C)C)OCC
InChIInChI=1S/C12H23NO2/c1-5-14-12(15-6-2)8-7-11(9-13)10(3)4/h10-12H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyFGRWNYIZKFOLSZ-LLVKDONJSA-N
MW213.32 g/mol
LogP2.96
Rot. Bonds8

About (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile

(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile (PubChem CID 95562319) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile
PubChem CID95562319
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile
SMILESCCOC(CC[C@H](C#N)C(C)C)OCC
InChIInChI=1S/C12H23NO2/c1-5-14-12(15-6-2)8-7-11(9-13)10(3)4/h10-12H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyFGRWNYIZKFOLSZ-LLVKDONJSA-N
XLogP2.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile (CID 95562319) is (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile is CCOC(CC[C@H](C#N)C(C)C)OCC.
What is the InChIKey of (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile?
The InChIKey is FGRWNYIZKFOLSZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-14-12(15-6-2)8-7-11(9-13)10(3)4/h10-12H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile?
(2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile has a molecular weight of 213.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-diethoxy-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 95562319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).