[(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid

C17H10F25O3P — CID 154963374

About [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid

[(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid (PubChem CID 154963374) has the molecular formula C17H10F25O3P and a molecular weight of 768.19 g/mol. Its IUPAC name is [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid
• PubChem CID: 154963374
• Molecular Formula: C17H10F25O3P
• Molecular Weight: 768.19 g/mol
• Exact Mass: 768.00
• IUPAC Name: [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid
• SMILES: CCCC(F)C(F)(F)C(F)(F)/C(F)=C(\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)P(=O)(O)O
• InChI: InChI=1S/C17H10F25O3P/c1-2-3-4(18)7(21,22)8(23,24)5(19)6(20)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)46(43,44)45/h4H,2-3H2,1H3,(H2,43,44,45)/b6-5+
• InChIKey: FWPNYWAALVOSGB-AATRIKPKSA-N
• XLogP: 9.40
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.19
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid?

The IUPAC name of [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid (CID 154963374) is [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid.

What is the SMILES notation for [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid?

The canonical SMILES for [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid is CCCC(F)C(F)(F)C(F)(F)/C(F)=C(\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)P(=O)(O)O.

What is the InChIKey of [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid?

The InChIKey is FWPNYWAALVOSGB-AATRIKPKSA-N. The full InChI is InChI=1S/C17H10F25O3P/c1-2-3-4(18)7(21,22)8(23,24)5(19)6(20)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)46(43,44)45/h4H,2-3H2,1H3,(H2,43,44,45)/b6-5+.

What are the key properties of [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid?

[(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid has a molecular weight of 768.19 g/mol, XLogP of 9.40, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12,13,13,14-pentacosafluoroheptadec-10-enyl]phosphonic acid is sourced from PubChem (CID 154963374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).