3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol

C27H39O4P — CID 155575872

About 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol

3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol (PubChem CID 155575872) has the molecular formula C27H39O4P and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol.

Molecular Properties

• Compound Name: 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
• PubChem CID: 155575872
• Molecular Formula: C27H39O4P
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.26
• IUPAC Name: 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol
• SMILES: C=C(C)c1ccc(C)cc1-c1c(O)cc(C(C)(C)CCCCCC)cc1OP(C)(=O)OC
• InChI: InChI=1S/C27H39O4P/c1-9-10-11-12-15-27(5,6)21-17-24(28)26(25(18-21)31-32(8,29)30-7)23-16-20(4)13-14-22(23)19(2)3/h13-14,16-18,28H,2,9-12,15H2,1,3-8H3
• InChIKey: CSLVOMRTZSDXGU-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?

The IUPAC name of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol (CID 155575872) is 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol.

What is the SMILES notation for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?

The canonical SMILES for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol is C=C(C)c1ccc(C)cc1-c1c(O)cc(C(C)(C)CCCCCC)cc1OP(C)(=O)OC.

What is the InChIKey of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?

The InChIKey is CSLVOMRTZSDXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O4P/c1-9-10-11-12-15-27(5,6)21-17-24(28)26(25(18-21)31-32(8,29)30-7)23-16-20(4)13-14-22(23)19(2)3/h13-14,16-18,28H,2,9-12,15H2,1,3-8H3.

What are the key properties of 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol?

3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol has a molecular weight of 458.58 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methoxy(methyl)phosphoryl]oxy-5-(2-methyloctan-2-yl)-2-(5-methyl-2-prop-1-en-2-ylphenyl)phenol is sourced from PubChem (CID 155575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).