2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile

C11H17NO2 — CID 10867228

IUPAC2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C11H17NO2/c1-4-5-9-8-10(6-7-12)14-11(2,3)13-9/h4,9-10H,1,5-6,8H2,2-3H3/t9-,10+/m0/s1
InChIKeyKOXRGLSAKBHDON-VHSXEESVSA-N
MW195.26 g/mol
LogP2.39
Rot. Bonds3

About 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile

2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (PubChem CID 10867228) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
PubChem CID10867228
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OC(C)(C)O1
InChIInChI=1S/C11H17NO2/c1-4-5-9-8-10(6-7-12)14-11(2,3)13-9/h4,9-10H,1,5-6,8H2,2-3H3/t9-,10+/m0/s1
InChIKeyKOXRGLSAKBHDON-VHSXEESVSA-N
XLogP2.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.39
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 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile (CID 10867228) is 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is C=CC[C@H]1C[C@@H](CC#N)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
The InChIKey is KOXRGLSAKBHDON-VHSXEESVSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-5-9-8-10(6-7-12)14-11(2,3)13-9/h4,9-10H,1,5-6,8H2,2-3H3/t9-,10+/m0/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile?
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile has a molecular weight of 195.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile is sourced from PubChem (CID 10867228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).