2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid

C9H7F7O4 — CID 54050963

IUPAC2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)2-1-4(6(19)20)3-5(17)18/h1H,2-3H2,(H,17,18)(H,19,20)
InChIKeyLSVGLCCXTNRPEM-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.70
Rot. Bonds6

About 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid

2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid (PubChem CID 54050963) has the molecular formula C9H7F7O4 and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid
PubChem CID54050963
Molecular FormulaC9H7F7O4
Molecular Weight312.14 g/mol
Exact Mass312.02
IUPAC Name2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)2-1-4(6(19)20)3-5(17)18/h1H,2-3H2,(H,17,18)(H,19,20)
InChIKeyLSVGLCCXTNRPEM-UHFFFAOYSA-N
XLogP2.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid (CID 54050963) is 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid is O=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid?
The InChIKey is LSVGLCCXTNRPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)2-1-4(6(19)20)3-5(17)18/h1H,2-3H2,(H,17,18)(H,19,20).
What are the key properties of 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid?
2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid has a molecular weight of 312.14 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,5-heptafluoropentylidene)butanedioic acid is sourced from PubChem (CID 54050963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).