4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane

C24H31O7P — CID 142563895

About 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane

4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane (PubChem CID 142563895) has the molecular formula C24H31O7P and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane.

Molecular Properties

• Compound Name: 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
• PubChem CID: 142563895
• Molecular Formula: C24H31O7P
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.18
• IUPAC Name: 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
• SMILES: CC(C)(O)COC(=O)C(CC(=O)O)CP1(=O)Oc2ccccc2-c2ccccc21.CCC
• InChI: InChI=1S/C21H23O7P.C3H8/c1-21(2,25)13-27-20(24)14(11-19(22)23)12-29(26)18-10-6-4-8-16(18)15-7-3-5-9-17(15)28-29;1-3-2/h3-10,14,25H,11-13H2,1-2H3,(H,22,23);3H2,1-2H3
• InChIKey: JCIBHFSEBYWBQD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane?

The IUPAC name of 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane (CID 142563895) is 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane.

What is the SMILES notation for 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane?

The canonical SMILES for 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane is CC(C)(O)COC(=O)C(CC(=O)O)CP1(=O)Oc2ccccc2-c2ccccc21.CCC.

What is the InChIKey of 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane?

The InChIKey is JCIBHFSEBYWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O7P.C3H8/c1-21(2,25)13-27-20(24)14(11-19(22)23)12-29(26)18-10-6-4-8-16(18)15-7-3-5-9-17(15)28-29;1-3-2/h3-10,14,25H,11-13H2,1-2H3,(H,22,23);3H2,1-2H3.

What are the key properties of 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane?

4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane has a molecular weight of 462.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane is sourced from PubChem (CID 142563895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).