2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile

C13H23NO — CID 133064077

IUPAC2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile
SMILESCCC1(C)CC(CC#N)(C(C)C)CCO1
InChIInChI=1S/C13H23NO/c1-5-12(4)10-13(6-8-14,11(2)3)7-9-15-12/h11H,5-7,9-10H2,1-4H3
InChIKeyIJUIUFQIIDZISV-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.52
Rot. Bonds3

About 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile

2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile (PubChem CID 133064077) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile
PubChem CID133064077
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile
SMILESCCC1(C)CC(CC#N)(C(C)C)CCO1
InChIInChI=1S/C13H23NO/c1-5-12(4)10-13(6-8-14,11(2)3)7-9-15-12/h11H,5-7,9-10H2,1-4H3
InChIKeyIJUIUFQIIDZISV-UHFFFAOYSA-N
XLogP3.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile?
The IUPAC name of 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile (CID 133064077) is 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile?
The canonical SMILES for 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile is CCC1(C)CC(CC#N)(C(C)C)CCO1.
What is the InChIKey of 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile?
The InChIKey is IJUIUFQIIDZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-12(4)10-13(6-8-14,11(2)3)7-9-15-12/h11H,5-7,9-10H2,1-4H3.
What are the key properties of 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile?
2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile has a molecular weight of 209.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)acetonitrile is sourced from PubChem (CID 133064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).