2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile

C18H25NO2 — CID 63833452

IUPAC2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C18H25NO2/c1-6-21-15-9-7-14(8-10-15)16(12-19)17(20)11-13(2)18(3,4)5/h7-10,13,16H,6,11H2,1-5H3
InChIKeyJIMFTFGAIZHPKF-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.33
Rot. Bonds6

About 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile

2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile (PubChem CID 63833452) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
PubChem CID63833452
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)CC(C)C(C)(C)C)cc1
InChIInChI=1S/C18H25NO2/c1-6-21-15-9-7-14(8-10-15)16(12-19)17(20)11-13(2)18(3,4)5/h7-10,13,16H,6,11H2,1-5H3
InChIKeyJIMFTFGAIZHPKF-UHFFFAOYSA-N
XLogP4.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-2-(4-ethoxyphenyl)acetic acid
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2-(4-ethoxyphenyl)-3-methylpentanenitrile
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2-(4-ethoxybenzoyl)-3-methylbutanenitrile
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3-(2-bromophenyl)-2-(4-ethoxyphenyl)-3-oxopropanenitrile
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2-(4-ethoxyphenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334740
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
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2-(4-ethoxyphenyl)-3-(1-methylimidazol-4-yl)-3-oxopropanenitrile
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2-(4-ethoxyphenyl)-3-(1-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 103118513
2-(4-fluorophenyl)-5-methyl-3-oxohexanenitrile
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CID 112508295

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile (CID 63833452) is 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile is CCOc1ccc(C(C#N)C(=O)CC(C)C(C)(C)C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile?
The InChIKey is JIMFTFGAIZHPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-21-15-9-7-14(8-10-15)16(12-19)17(20)11-13(2)18(3,4)5/h7-10,13,16H,6,11H2,1-5H3.
What are the key properties of 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile?
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile has a molecular weight of 287.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile is sourced from PubChem (CID 63833452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).