4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C35H55O9P — CID 91275286

About 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 91275286) has the molecular formula C35H55O9P and a molecular weight of 650.79 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

• Compound Name: 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
• PubChem CID: 91275286
• Molecular Formula: C35H55O9P
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.36
• IUPAC Name: 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
• SMILES: CCOP(=O)(Cc1cc(C)c(O)c(C)c1)OCC.Cc1cc(CCC(=O)OCC(C)(C)C2OCCCO2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C22H34O5.C13H21O4P/c1-15-12-16(13-17(19(15)24)21(2,3)4)8-9-18(23)27-14-22(5,6)20-25-10-7-11-26-20;1-5-16-18(15,17-6-2)9-12-7-10(3)13(14)11(4)8-12/h12-13,20,24H,7-11,14H2,1-6H3;7-8,14H,5-6,9H2,1-4H3
• InChIKey: PWVWCVRZODEIEO-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?

The IUPAC name of 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 91275286) is 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?

The canonical SMILES for 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is CCOP(=O)(Cc1cc(C)c(O)c(C)c1)OCC.Cc1cc(CCC(=O)OCC(C)(C)C2OCCCO2)cc(C(C)(C)C)c1O.

What is the InChIKey of 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?

The InChIKey is PWVWCVRZODEIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5.C13H21O4P/c1-15-12-16(13-17(19(15)24)21(2,3)4)8-9-18(23)27-14-22(5,6)20-25-10-7-11-26-20;1-5-16-18(15,17-6-2)9-12-7-10(3)13(14)11(4)8-12/h12-13,20,24H,7-11,14H2,1-6H3;7-8,14H,5-6,9H2,1-4H3.

What are the key properties of 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?

4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 650.79 g/mol, XLogP of 8.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 91275286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).