2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid

C15H9F17O4 — CID 88686333

IUPAC2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C15H9F17O4/c1-2(8(33)34)3(9(35)36)5(17)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)6(18)4(16)7(19)20/h3-7H,1H2,(H,33,34)(H,35,36)
InChIKeyNYAHRHGUKHZCOJ-UHFFFAOYSA-N
MW576.20 g/mol
LogP5.42
Rot. Bonds13

About 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid

2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid (PubChem CID 88686333) has the molecular formula C15H9F17O4 and a molecular weight of 576.20 g/mol. Its IUPAC name is 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
PubChem CID88686333
Molecular FormulaC15H9F17O4
Molecular Weight576.20 g/mol
Exact Mass576.02
IUPAC Name2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F
InChIInChI=1S/C15H9F17O4/c1-2(8(33)34)3(9(35)36)5(17)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)6(18)4(16)7(19)20/h3-7H,1H2,(H,33,34)(H,35,36)
InChIKeyNYAHRHGUKHZCOJ-UHFFFAOYSA-N
XLogP5.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 55.42
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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Related Compounds

1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptan-1-ol;2-methylprop-2-enoic acid
CID 174617566
3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-heptadecafluoro-2-methyldodecanoic acid;propanoic acid
CID 175346800
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methylidenedecanoic acid
CID 87141883
1,1,2,2,3,3,4,4,5,6,7,7-dodecafluoroheptane-1-thiol
CID 175037264
potassium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-henicosafluorododecane-1-sulfonate
CID 134206795
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
fluoro 2,2,3,3,4,4,5,5,6,7,8,9,10,11,11-pentadecafluoroundecanoate
CID 174997199
2-(1,2,3,4,5,6,6-heptafluorohexyl)propanedioic acid
CID 175532754
ethyl 2,2,3,3,4,4,5,6,7,7-decafluoroheptanoate
CID 87918751
2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-pentadecafluoro-2-(2-trimethoxysilylethyl)decanethioic S-acid
CID 175379697
lithium 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,11,12,12-icosafluorododecane-1-sulfonate
CID 134207622
3,5,5,6,6,7,7,8,8,9,9,10,10,10-tetradecafluoro-2-methylidenedecanoic acid
CID 87659242

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid (CID 88686333) is 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C(=O)O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)C(F)F.
What is the InChIKey of 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid?
The InChIKey is NYAHRHGUKHZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F17O4/c1-2(8(33)34)3(9(35)36)5(17)10(21,22)12(25,26)14(29,30)15(31,32)13(27,28)11(23,24)6(18)4(16)7(19)20/h3-7H,1H2,(H,33,34)(H,35,36).
What are the key properties of 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid?
2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid has a molecular weight of 576.20 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,9,10,10-heptadecafluorodecyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 88686333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).