2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid

C17H18F12O8 — CID 175406478

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C9H16O4.C8H2F12O4/c10-8(11)6-4-2-1-3-5-7-9(12)13;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h1-7H2,(H,10,11)(H,12,13);(H,21,22)(H,23,24)
InChIKeyZCBAFTRYFIQMBX-UHFFFAOYSA-N
MW578.30 g/mol
LogP4.85
Rot. Bonds15

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid (PubChem CID 175406478) has the molecular formula C17H18F12O8 and a molecular weight of 578.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid
PubChem CID175406478
Molecular FormulaC17H18F12O8
Molecular Weight578.30 g/mol
Exact Mass578.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C9H16O4.C8H2F12O4/c10-8(11)6-4-2-1-3-5-7-9(12)13;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h1-7H2,(H,10,11)(H,12,13);(H,21,22)(H,23,24)
InChIKeyZCBAFTRYFIQMBX-UHFFFAOYSA-N
XLogP4.85
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.30
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;undecanoic acid
CID 175195859
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
6-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)hexanoic acid
CID 14496524
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid (CID 175406478) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O.O=C(O)CCCCCCCC(=O)O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid?
The InChIKey is ZCBAFTRYFIQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C8H2F12O4/c10-8(11)6-4-2-1-3-5-7-9(12)13;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h1-7H2,(H,10,11)(H,12,13);(H,21,22)(H,23,24).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid has a molecular weight of 578.30 g/mol, XLogP of 4.85, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid;nonanedioic acid is sourced from PubChem (CID 175406478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).