ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile

C18H27NO2 — CID 178167745

IUPACethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
SMILESCC.CC(C)C(=O)C(COc1cccc(C#N)c1)C(C)C
InChIInChI=1S/C16H21NO2.C2H6/c1-11(2)15(16(18)12(3)4)10-19-14-7-5-6-13(8-14)9-17;1-2/h5-8,11-12,15H,10H2,1-4H3;1-2H3
InChIKeyPZDMZKXKAOVKCC-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.46
Rot. Bonds6

About ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile

ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile (PubChem CID 178167745) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile.

Molecular Properties

Compound Nameethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
PubChem CID178167745
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile
SMILESCC.CC(C)C(=O)C(COc1cccc(C#N)c1)C(C)C
InChIInChI=1S/C16H21NO2.C2H6/c1-11(2)15(16(18)12(3)4)10-19-14-7-5-6-13(8-14)9-17;1-2/h5-8,11-12,15H,10H2,1-4H3;1-2H3
InChIKeyPZDMZKXKAOVKCC-UHFFFAOYSA-N
XLogP4.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile?
The IUPAC name of ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile (CID 178167745) is ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile.
What is the SMILES notation for ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile?
The canonical SMILES for ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile is CC.CC(C)C(=O)C(COc1cccc(C#N)c1)C(C)C.
What is the InChIKey of ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile?
The InChIKey is PZDMZKXKAOVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C2H6/c1-11(2)15(16(18)12(3)4)10-19-14-7-5-6-13(8-14)9-17;1-2/h5-8,11-12,15H,10H2,1-4H3;1-2H3.
What are the key properties of ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile?
ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile has a molecular weight of 289.42 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methyl-3-oxo-2-propan-2-ylpentoxy)benzonitrile is sourced from PubChem (CID 178167745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).