2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid

C10H8F8O4 — CID 54284640

IUPAC2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C10H8F8O4/c11-7(12)9(15,16)10(17,18)8(13,14)2-1-4(6(21)22)3-5(19)20/h1,7H,2-3H2,(H,19,20)(H,21,22)
InChIKeyRTFVFHLSOBUWGU-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.03
Rot. Bonds8

About 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid

2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid (PubChem CID 54284640) has the molecular formula C10H8F8O4 and a molecular weight of 344.15 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid
PubChem CID54284640
Molecular FormulaC10H8F8O4
Molecular Weight344.15 g/mol
Exact Mass344.03
IUPAC Name2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C10H8F8O4/c11-7(12)9(15,16)10(17,18)8(13,14)2-1-4(6(21)22)3-5(19)20/h1,7H,2-3H2,(H,19,20)(H,21,22)
InChIKeyRTFVFHLSOBUWGU-UHFFFAOYSA-N
XLogP3.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.03
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-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid (CID 54284640) is 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid is O=C(O)CC(=CCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid?
The InChIKey is RTFVFHLSOBUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F8O4/c11-7(12)9(15,16)10(17,18)8(13,14)2-1-4(6(21)22)3-5(19)20/h1,7H,2-3H2,(H,19,20)(H,21,22).
What are the key properties of 2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid?
2-(3,3,4,4,5,5,6,6-octafluorohexylidene)butanedioic acid has a molecular weight of 344.15 g/mol, XLogP of 3.03, 8 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-octafluorohexylidene)butanedioic acid is sourced from PubChem (CID 54284640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).