lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate

C19H28LiO5P — CID 11559809

About lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate

lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate (PubChem CID 11559809) has the molecular formula C19H28LiO5P and a molecular weight of 374.34 g/mol. Its IUPAC name is lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate.

Molecular Properties

• Compound Name: lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate
• PubChem CID: 11559809
• Molecular Formula: C19H28LiO5P
• Molecular Weight: 374.34 g/mol
• Exact Mass: 374.18
• IUPAC Name: lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate
• SMILES: COP(=O)(/C=C(\[O-])O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1)OC.[Li+]
• InChI: InChI=1S/C19H29O5P.Li/c1-19(2,15-10-6-5-7-11-15)16-12-8-9-13-17(16)24-18(20)14-25(21,22-3)23-4;/h5-7,10-11,14,16-17,20H,8-9,12-13H2,1-4H3;/q;+1/p-1/b18-14+;/t16-,17-;/m0./s1
• InChIKey: NJYAACOMVPSPKK-VFDIIJODSA-M
• XLogP: 1.19
• TPSA: 67.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.34
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate?

The IUPAC name of lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate (CID 11559809) is lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate.

What is the SMILES notation for lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate?

The canonical SMILES for lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate is COP(=O)(/C=C(\[O-])O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1)OC.[Li+].

What is the InChIKey of lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate?

The InChIKey is NJYAACOMVPSPKK-VFDIIJODSA-M. The full InChI is InChI=1S/C19H29O5P.Li/c1-19(2,15-10-6-5-7-11-15)16-12-8-9-13-17(16)24-18(20)14-25(21,22-3)23-4;/h5-7,10-11,14,16-17,20H,8-9,12-13H2,1-4H3;/q;+1/p-1/b18-14+;/t16-,17-;/m0./s1.

What are the key properties of lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate?

lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate has a molecular weight of 374.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (E)-2-dimethoxyphosphoryl-1-[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl]oxyethenolate is sourced from PubChem (CID 11559809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).