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

C8H2F12O4 — CID 2733268

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic 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
InChIInChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)
InChIKeyQYCPVKMFWNBDPV-UHFFFAOYSA-N
MW390.08 g/mol
LogP2.97
Rot. Bonds7

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid (PubChem CID 2733268) has the molecular formula C8H2F12O4 and a molecular weight of 390.08 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid
PubChem CID2733268
Molecular FormulaC8H2F12O4
Molecular Weight390.08 g/mol
Exact Mass389.98
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic 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
InChIInChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(H,21,22)(H,23,24)
InChIKeyQYCPVKMFWNBDPV-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Perfluorooctanoic acid
CID 9554
Perfluoroheptanoic acid
CID 67818
Perfluorononanoic acid
CID 67821
Perfluorodecanoic acid
CID 9555
Perfluoroundecanoic acid
CID 77222
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoic acid
CID 11783764
Perfluorododecanoic acid
CID 67545
Octafluoroadipic acid
CID 67640
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid
CID 6434
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid
CID 15243
Perfluorotetradecanoic acid
CID 67822
Perfluorooctadecanoic acid
CID 167547

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid (CID 2733268) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic 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.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid?
The InChIKey is QYCPVKMFWNBDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12O4/c9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h(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?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid has a molecular weight of 390.08 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 2733268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).