ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile

C16H25NO — CID 142034431

IUPACethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
SMILESCC.CC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N
InChIInChI=1S/C14H19NO.C2H6/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15;1-2/h6-7,10,16H,1-5H3;1-2H3
InChIKeyZYIHJPMPPZQZAH-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.92
Rot. Bonds1

About ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile

ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile (PubChem CID 142034431) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile.

Molecular Properties

Compound Nameethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
PubChem CID142034431
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Nameethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile
SMILESCC.CC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N
InChIInChI=1S/C14H19NO.C2H6/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15;1-2/h6-7,10,16H,1-5H3;1-2H3
InChIKeyZYIHJPMPPZQZAH-UHFFFAOYSA-N
XLogP4.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The IUPAC name of ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile (CID 142034431) is ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile.
What is the SMILES notation for ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The canonical SMILES for ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile is CC.CC1=CC(O)=CC(C)(C)C(C)=C1C(C)C#N.
What is the InChIKey of ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
The InChIKey is ZYIHJPMPPZQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C2H6/c1-9-6-12(16)7-14(4,5)11(3)13(9)10(2)8-15;1-2/h6-7,10,16H,1-5H3;1-2H3.
What are the key properties of ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile?
ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile has a molecular weight of 247.38 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-hydroxy-2,3,3,7-tetramethylcyclohepta-1,4,6-trien-1-yl)propanenitrile is sourced from PubChem (CID 142034431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).