azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate

C21H36NO6P — CID 167538191

About azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate

azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate (PubChem CID 167538191) has the molecular formula C21H36NO6P and a molecular weight of 429.49 g/mol. Its IUPAC name is azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate.

Molecular Properties

• Compound Name: azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
• PubChem CID: 167538191
• Molecular Formula: C21H36NO6P
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.23
• IUPAC Name: azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate
• SMILES: CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(C)(C)OP(=O)(O)O)c1.N
• InChI: InChI=1S/C21H33O6P.H3N/c1-5-6-7-10-16-13-18(22)20(17-11-8-9-15(2)12-17)19(14-16)26-21(3,4)27-28(23,24)25;/h12-14,17,22H,5-11H2,1-4H3,(H2,23,24,25);1H3
• InChIKey: FALVUNMEIROYPZ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 131.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate?

The IUPAC name of azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate (CID 167538191) is azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate.

What is the SMILES notation for azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate?

The canonical SMILES for azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate is CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(C)(C)OP(=O)(O)O)c1.N.

What is the InChIKey of azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate?

The InChIKey is FALVUNMEIROYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O6P.H3N/c1-5-6-7-10-16-13-18(22)20(17-11-8-9-15(2)12-17)19(14-16)26-21(3,4)27-28(23,24)25;/h12-14,17,22H,5-11H2,1-4H3,(H2,23,24,25);1H3.

What are the key properties of azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate?

azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate has a molecular weight of 429.49 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 167538191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).