fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate

C16HF31O2 — CID 87145953

About fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate

fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate (PubChem CID 87145953) has the molecular formula C16HF31O2 and a molecular weight of 814.12 g/mol. Its IUPAC name is fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate.

Molecular Properties

• Compound Name: fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate
• PubChem CID: 87145953
• Molecular Formula: C16HF31O2
• Molecular Weight: 814.12 g/mol
• Exact Mass: 813.95
• IUPAC Name: fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate
• SMILES: O=C(OF)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)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C16HF31O2/c17-1(18)3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)16(45,46)14(41,42)12(37,38)10(33,34)8(29,30)6(25,26)4(21,22)2(48)49-47/h1H
• InChIKey: BKZSNYNDJOOHFP-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.12
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate?

The IUPAC name of fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate (CID 87145953) is fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate.

What is the SMILES notation for fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate?

The canonical SMILES for fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate is O=C(OF)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)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate?

The InChIKey is BKZSNYNDJOOHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF31O2/c17-1(18)3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)16(45,46)14(41,42)12(37,38)10(33,34)8(29,30)6(25,26)4(21,22)2(48)49-47/h1H.

What are the key properties of fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate?

fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate has a molecular weight of 814.12 g/mol, XLogP of 9.57, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate is sourced from PubChem (CID 87145953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).