dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate

C24H30F21O4P — CID 101337544

About dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate

dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate (PubChem CID 101337544) has the molecular formula C24H30F21O4P and a molecular weight of 812.43 g/mol. Its IUPAC name is dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate.

Molecular Properties

• Compound Name: dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
• PubChem CID: 101337544
• Molecular Formula: C24H30F21O4P
• Molecular Weight: 812.43 g/mol
• Exact Mass: 812.15
• IUPAC Name: dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCOP(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C24H30F21O4P/c1-2-3-4-5-6-7-8-9-10-11-13-48-50(46,47)49-14-12-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3,(H,46,47)
• InChIKey: AWOGCYPIJGMBNJ-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.43
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate?

The IUPAC name of dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate (CID 101337544) is dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate.

What is the SMILES notation for dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate?

The canonical SMILES for dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate is CCCCCCCCCCCCOP(=O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate?

The InChIKey is AWOGCYPIJGMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F21O4P/c1-2-3-4-5-6-7-8-9-10-11-13-48-50(46,47)49-14-12-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3,(H,46,47).

What are the key properties of dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate?

dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate has a molecular weight of 812.43 g/mol, XLogP of 11.71, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate is sourced from PubChem (CID 101337544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).