2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid

C15H9F17O4 — CID 54205132

IUPAC2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid
SMILESO=C(O)CC(=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H9F17O4/c16-8(17,3-1-2-5(7(35)36)4-6(33)34)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-4H2,(H,33,34)(H,35,36)
InChIKeyPRZHBHFSFAQPDG-UHFFFAOYSA-N
MW576.20 g/mol
LogP6.26
Rot. Bonds12

About 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid

2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid (PubChem CID 54205132) has the molecular formula C15H9F17O4 and a molecular weight of 576.20 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid
PubChem CID54205132
Molecular FormulaC15H9F17O4
Molecular Weight576.20 g/mol
Exact Mass576.02
IUPAC Name2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid
SMILESO=C(O)CC(=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H9F17O4/c16-8(17,3-1-2-5(7(35)36)4-6(33)34)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-4H2,(H,33,34)(H,35,36)
InChIKeyPRZHBHFSFAQPDG-UHFFFAOYSA-N
XLogP6.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 56.26
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-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid (CID 54205132) is 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid is O=C(O)CC(=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid?
The InChIKey is PRZHBHFSFAQPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F17O4/c16-8(17,3-1-2-5(7(35)36)4-6(33)34)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h2H,1,3-4H2,(H,33,34)(H,35,36).
What are the key properties of 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid?
2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid has a molecular weight of 576.20 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylidene)butanedioic acid is sourced from PubChem (CID 54205132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).