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

C9H9F7O4 — CID 2774917

IUPAC2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
SMILESO=C(O)C(CCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
InChIKeyCGCPPBXAEGMASM-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.78
Rot. Bonds7

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

2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid (PubChem CID 2774917) has the molecular formula C9H9F7O4 and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
PubChem CID2774917
Molecular FormulaC9H9F7O4
Molecular Weight314.15 g/mol
Exact Mass314.04
IUPAC Name2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
SMILESO=C(O)C(CCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
InChIKeyCGCPPBXAEGMASM-UHFFFAOYSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.78
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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Related Compounds

n-Pentylmalonic acid
CID 12034
Hexylmalonic acid
CID 351486
Propanedioic acid, 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-, 1,3-dimethyl ester
CID 15533907
n-Heptylmalonic acid
CID 136574
2-Octylmalonic acid
CID 12972
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid
CID 2752559
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)propanedioic acid
CID 11284259
(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)propanedioic acid
CID 15405271
(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)propanedioic acid
CID 15405272
2-Decylpropanedioic acid
CID 20389
Dodecylmalonic acid
CID 138206
Malonic acid, undecyl-
CID 138269

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid?
The IUPAC name of 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid (CID 2774917) is 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid.
What is the SMILES notation for 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid?
The canonical SMILES for 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid is O=C(O)C(CCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid?
The InChIKey is CGCPPBXAEGMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20).
What are the key properties of 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid?
2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid has a molecular weight of 314.15 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid is sourced from PubChem (CID 2774917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).