1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane

C14H5F25O — CID 91447807

About 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane

1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane (PubChem CID 91447807) has the molecular formula C14H5F25O and a molecular weight of 664.14 g/mol. Its IUPAC name is 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane.

Molecular Properties

• Compound Name: 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
• PubChem CID: 91447807
• Molecular Formula: C14H5F25O
• Molecular Weight: 664.14 g/mol
• Exact Mass: 663.99
• IUPAC Name: 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
• SMILES: CCOC(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)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H5F25O/c1-2-40-14(38,39)12(33,34)10(29,30)8(25,26)6(21,22)4(17,18)3(15,16)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37/h2H2,1H3
• InChIKey: SIIGPMAJYMJWIP-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.14
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane?

The IUPAC name of 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane (CID 91447807) is 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane.

What is the SMILES notation for 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane?

The canonical SMILES for 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane is CCOC(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)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane?

The InChIKey is SIIGPMAJYMJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F25O/c1-2-40-14(38,39)12(33,34)10(29,30)8(25,26)6(21,22)4(17,18)3(15,16)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37/h2H2,1H3.

What are the key properties of 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane?

1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane has a molecular weight of 664.14 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane is sourced from PubChem (CID 91447807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).