3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate

C26H39O6P — CID 143862971

About 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate

3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate (PubChem CID 143862971) has the molecular formula C26H39O6P and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate
• PubChem CID: 143862971
• Molecular Formula: C26H39O6P
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate
• SMILES: CC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)c(CCCOP(=O)(O)O)c2)cc1
• InChI: InChI=1S/C26H39O6P/c1-24(2,3)31-22-14-11-20(12-15-22)26(7,8)21-13-16-23(32-25(4,5)6)19(18-21)10-9-17-30-33(27,28)29/h11-16,18H,9-10,17H2,1-8H3,(H2,27,28,29)
• InChIKey: LBDWMJKNVHTBIA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate?

The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate (CID 143862971) is 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate.

What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate?

The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate is CC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)(C)C)c(CCCOP(=O)(O)O)c2)cc1.

What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate?

The InChIKey is LBDWMJKNVHTBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39O6P/c1-24(2,3)31-22-14-11-20(12-15-22)26(7,8)21-13-16-23(32-25(4,5)6)19(18-21)10-9-17-30-33(27,28)29/h11-16,18H,9-10,17H2,1-8H3,(H2,27,28,29).

What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate?

3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate has a molecular weight of 478.57 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-methylpropan-2-yl)oxy]-5-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]propyl dihydrogen phosphate is sourced from PubChem (CID 143862971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).