6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile

C18H27NO2 — CID 158666845

IUPAC6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)CCC(C)Cc1ccc(O)c(OC)c1C
InChIInChI=1S/C18H27NO2/c1-5-6-15(12-19)8-7-13(2)11-16-9-10-17(20)18(21-4)14(16)3/h9-10,13,15,20H,5-8,11H2,1-4H3
InChIKeyPBWDOWQTYCIWLR-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.61
Rot. Bonds8

About 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile

6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile (PubChem CID 158666845) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile.

Molecular Properties

Compound Name6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile
PubChem CID158666845
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile
SMILESCCCC(C#N)CCC(C)Cc1ccc(O)c(OC)c1C
InChIInChI=1S/C18H27NO2/c1-5-6-15(12-19)8-7-13(2)11-16-9-10-17(20)18(21-4)14(16)3/h9-10,13,15,20H,5-8,11H2,1-4H3
InChIKeyPBWDOWQTYCIWLR-UHFFFAOYSA-N
XLogP4.61
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile?
The IUPAC name of 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile (CID 158666845) is 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile.
What is the SMILES notation for 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile?
The canonical SMILES for 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile is CCCC(C#N)CCC(C)Cc1ccc(O)c(OC)c1C.
What is the InChIKey of 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile?
The InChIKey is PBWDOWQTYCIWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-6-15(12-19)8-7-13(2)11-16-9-10-17(20)18(21-4)14(16)3/h9-10,13,15,20H,5-8,11H2,1-4H3.
What are the key properties of 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile?
6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile has a molecular weight of 289.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methoxy-2-methylphenyl)-5-methyl-2-propylhexanenitrile is sourced from PubChem (CID 158666845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).