2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid

C9H7F9O4 — CID 15405271

IUPAC2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H7F9O4/c10-6(11,2-1-3(4(19)20)5(21)22)7(12,13)8(14,15)9(16,17)18/h3H,1-2H2,(H,19,20)(H,21,22)
InChIKeyKITTVGNDOMMVHM-UHFFFAOYSA-N
MW350.13 g/mol
LogP3.02
Rot. Bonds7

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid

2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid (PubChem CID 15405271) has the molecular formula C9H7F9O4 and a molecular weight of 350.13 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid
PubChem CID15405271
Molecular FormulaC9H7F9O4
Molecular Weight350.13 g/mol
Exact Mass350.02
IUPAC Name2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid
SMILESO=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H7F9O4/c10-6(11,2-1-3(4(19)20)5(21)22)7(12,13)8(14,15)9(16,17)18/h3H,1-2H2,(H,19,20)(H,21,22)
InChIKeyKITTVGNDOMMVHM-UHFFFAOYSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid (CID 15405271) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid is O=C(O)C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid?
The InChIKey is KITTVGNDOMMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O4/c10-6(11,2-1-3(4(19)20)5(21)22)7(12,13)8(14,15)9(16,17)18/h3H,1-2H2,(H,19,20)(H,21,22).
What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid?
2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid has a molecular weight of 350.13 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid is sourced from PubChem (CID 15405271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).