2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid

C9H9F7O4 — CID 175532754

IUPAC2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H9F7O4/c10-2(1(8(17)18)9(19)20)3(11)4(12)5(13)6(14)7(15)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyBXPCLQFVJCKGAY-UHFFFAOYSA-N
MW314.15 g/mol
LogP1.73
Rot. Bonds8

About 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid

2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid (PubChem CID 175532754) has the molecular formula C9H9F7O4 and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid
PubChem CID175532754
Molecular FormulaC9H9F7O4
Molecular Weight314.15 g/mol
Exact Mass314.04
IUPAC Name2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)C(F)C(F)C(F)C(F)C(F)C(F)F
InChIInChI=1S/C9H9F7O4/c10-2(1(8(17)18)9(19)20)3(11)4(12)5(13)6(14)7(15)16/h1-7H,(H,17,18)(H,19,20)
InChIKeyBXPCLQFVJCKGAY-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid?
The IUPAC name of 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid (CID 175532754) is 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid.
What is the SMILES notation for 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid?
The canonical SMILES for 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid is O=C(O)C(C(=O)O)C(F)C(F)C(F)C(F)C(F)C(F)F.
What is the InChIKey of 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid?
The InChIKey is BXPCLQFVJCKGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O4/c10-2(1(8(17)18)9(19)20)3(11)4(12)5(13)6(14)7(15)16/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid?
2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid has a molecular weight of 314.15 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid is sourced from PubChem (CID 175532754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).