(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile

C12H19NO2 — CID 134936534

IUPAC(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile
SMILESC=CC[C@]1(C#N)C[C@H](CC)OC(C)(C)O1
InChIInChI=1S/C12H19NO2/c1-5-7-12(9-13)8-10(6-2)14-11(3,4)15-12/h5,10H,1,6-8H2,2-4H3/t10-,12+/m0/s1
InChIKeyKEHMRMHZASKNLW-CMPLNLGQSA-N
MW209.29 g/mol
LogP2.78
Rot. Bonds3

About (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile

(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile (PubChem CID 134936534) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile.

Molecular Properties

Compound Name(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile
PubChem CID134936534
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile
SMILESC=CC[C@]1(C#N)C[C@H](CC)OC(C)(C)O1
InChIInChI=1S/C12H19NO2/c1-5-7-12(9-13)8-10(6-2)14-11(3,4)15-12/h5,10H,1,6-8H2,2-4H3/t10-,12+/m0/s1
InChIKeyKEHMRMHZASKNLW-CMPLNLGQSA-N
XLogP2.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile?
The IUPAC name of (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile (CID 134936534) is (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile.
What is the SMILES notation for (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile?
The canonical SMILES for (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile is C=CC[C@]1(C#N)C[C@H](CC)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile?
The InChIKey is KEHMRMHZASKNLW-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-7-12(9-13)8-10(6-2)14-11(3,4)15-12/h5,10H,1,6-8H2,2-4H3/t10-,12+/m0/s1.
What are the key properties of (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile?
(4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile has a molecular weight of 209.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-ethyl-2,2-dimethyl-4-prop-2-enyl-1,3-dioxane-4-carbonitrile is sourced from PubChem (CID 134936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).