3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile

C18H25NO — CID 2894452

IUPAC3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile
SMILESCCC1(C)CC(C(CC#N)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H25NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-10,12-13H2,1-3H3
InChIKeyRCNRIJFAHRFLDF-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.59
Rot. Bonds4

About 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile

3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile (PubChem CID 2894452) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile
PubChem CID2894452
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile
SMILESCCC1(C)CC(C(CC#N)c2ccc(C)cc2)CCO1
InChIInChI=1S/C18H25NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-10,12-13H2,1-3H3
InChIKeyRCNRIJFAHRFLDF-UHFFFAOYSA-N
XLogP4.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile (CID 2894452) is 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile is CCC1(C)CC(C(CC#N)c2ccc(C)cc2)CCO1.
What is the InChIKey of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile?
The InChIKey is RCNRIJFAHRFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-18(3)13-16(10-12-20-18)17(9-11-19)15-7-5-14(2)6-8-15/h5-8,16-17H,4,9-10,12-13H2,1-3H3.
What are the key properties of 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile?
3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile has a molecular weight of 271.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 2894452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).