potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile

C31H41KNO3- — CID 168997579

About potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile

potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile (PubChem CID 168997579) has the molecular formula C31H41KNO3- and a molecular weight of 514.77 g/mol. Its IUPAC name is potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile.

Molecular Properties

• Compound Name: potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile
• PubChem CID: 168997579
• Molecular Formula: C31H41KNO3-
• Molecular Weight: 514.77 g/mol
• Exact Mass: 514.27
• IUPAC Name: potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile
• SMILES: CCCC([C-]=O)(CCC)c1[c-]ccc(C#N)c1.CCCCOc1ccc(C(=O)C(C)C)c(CC)c1.[K+]
• InChI: InChI=1S/C16H24O2.C15H17NO.K/c1-5-7-10-18-14-8-9-15(13(6-2)11-14)16(17)12(3)4;1-3-8-15(12-17,9-4-2)14-7-5-6-13(10-14)11-16;/h8-9,11-12H,5-7,10H2,1-4H3;5-6,10H,3-4,8-9H2,1-2H3;/q;-2;+1
• InChIKey: ZFLWZNVQAWNTPG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 67.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.77
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile?

The IUPAC name of potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile (CID 168997579) is potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile.

What is the SMILES notation for potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile?

The canonical SMILES for potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile is CCCC([C-]=O)(CCC)c1[c-]ccc(C#N)c1.CCCCOc1ccc(C(=O)C(C)C)c(CC)c1.[K+].

What is the InChIKey of potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile?

The InChIKey is ZFLWZNVQAWNTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C15H17NO.K/c1-5-7-10-18-14-8-9-15(13(6-2)11-14)16(17)12(3)4;1-3-8-15(12-17,9-4-2)14-7-5-6-13(10-14)11-16;/h8-9,11-12H,5-7,10H2,1-4H3;5-6,10H,3-4,8-9H2,1-2H3;/q;-2;+1.

What are the key properties of potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile?

potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile has a molecular weight of 514.77 g/mol, XLogP of 4.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one;3-[4-(oxomethyl)heptan-4-yl]benzene-4-ide-1-carbonitrile is sourced from PubChem (CID 168997579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).