2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid

C22H29F13O4 — CID 101274364

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid (PubChem CID 101274364) has the molecular formula C22H29F13O4 and a molecular weight of 604.44 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid.

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid
• PubChem CID: 101274364
• Molecular Formula: C22H29F13O4
• Molecular Weight: 604.44 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid
• SMILES: CCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(=O)O
• InChI: InChI=1S/C22H29F13O4/c1-2-3-4-5-6-7-8-9-10-11-16(14(36)37,15(38)39)12-13-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-13H2,1H3,(H,36,37)(H,38,39)
• InChIKey: FDNUVNZOCCVYMT-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.44
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid?

The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid (CID 101274364) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid.

What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid?

The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid is CCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)O)C(=O)O.

What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid?

The InChIKey is FDNUVNZOCCVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F13O4/c1-2-3-4-5-6-7-8-9-10-11-16(14(36)37,15(38)39)12-13-17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h2-13H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid?

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid has a molecular weight of 604.44 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid is sourced from PubChem (CID 101274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).