4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile

C16H21NO — CID 65395205

IUPAC4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
SMILESCc1cc(C)c(CC2(C#N)CCOCC2)c(C)c1
InChIInChI=1S/C16H21NO/c1-12-8-13(2)15(14(3)9-12)10-16(11-17)4-6-18-7-5-16/h8-9H,4-7,10H2,1-3H3
InChIKeyLQWYCCMAKABVSW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.47
Rot. Bonds2

About 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile

4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile (PubChem CID 65395205) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
PubChem CID65395205
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
SMILESCc1cc(C)c(CC2(C#N)CCOCC2)c(C)c1
InChIInChI=1S/C16H21NO/c1-12-8-13(2)15(14(3)9-12)10-16(11-17)4-6-18-7-5-16/h8-9H,4-7,10H2,1-3H3
InChIKeyLQWYCCMAKABVSW-UHFFFAOYSA-N
XLogP3.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile (CID 65395205) is 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile is Cc1cc(C)c(CC2(C#N)CCOCC2)c(C)c1.
What is the InChIKey of 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile?
The InChIKey is LQWYCCMAKABVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12-8-13(2)15(14(3)9-12)10-16(11-17)4-6-18-7-5-16/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile?
4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 65395205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).