2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

C17H23NO — CID 2893948

IUPAC2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile
SMILESCCC1(C)CC(CC#N)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C17H23NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-10,12-13H2,1-3H3
InChIKeyCSNZYKGDMZNTDC-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.13
Rot. Bonds3

About 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile (PubChem CID 2893948) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile
PubChem CID2893948
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile
SMILESCCC1(C)CC(CC#N)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C17H23NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-10,12-13H2,1-3H3
InChIKeyCSNZYKGDMZNTDC-UHFFFAOYSA-N
XLogP4.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.13
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-(4-methylphenyl)oxan-4-yl]acetonitrile?
The IUPAC name of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile (CID 2893948) is 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile is CCC1(C)CC(CC#N)(c2ccc(C)cc2)CCO1.
What is the InChIKey of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile?
The InChIKey is CSNZYKGDMZNTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-10,12-13H2,1-3H3.
What are the key properties of 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile?
2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.13, 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-(4-methylphenyl)oxan-4-yl]acetonitrile is sourced from PubChem (CID 2893948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).