2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene

C12H4F14O8 — CID 175365907

IUPAC2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene
SMILESFC(F)=C(F)C(F)(F)C(F)(F)F.O=C(O)C(C(=O)O)(C(=O)O)C(F)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F6O8.C4F8/c9-6(4(21)22,7(10,11)8(12,13)14)5(1(15)16,2(17)18)3(19)20;5-1(2(6)7)3(8,9)4(10,11)12/h(H,15,16)(H,17,18)(H,19,20)(H,21,22);
InChIKeyQVVXYSMZBAUYNW-UHFFFAOYSA-N
MW542.13 g/mol
LogP3.48
Rot. Bonds7

About 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene

2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene (PubChem CID 175365907) has the molecular formula C12H4F14O8 and a molecular weight of 542.13 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene
PubChem CID175365907
Molecular FormulaC12H4F14O8
Molecular Weight542.13 g/mol
Exact Mass541.97
IUPAC Name2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene
SMILESFC(F)=C(F)C(F)(F)C(F)(F)F.O=C(O)C(C(=O)O)(C(=O)O)C(F)(C(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F6O8.C4F8/c9-6(4(21)22,7(10,11)8(12,13)14)5(1(15)16,2(17)18)3(19)20;5-1(2(6)7)3(8,9)4(10,11)12/h(H,15,16)(H,17,18)(H,19,20)(H,21,22);
InChIKeyQVVXYSMZBAUYNW-UHFFFAOYSA-N
XLogP3.48
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.13
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,3,3,4,4,5,5,5-decafluoropent-1-ene;dihydrate
CID 139608619
1,1,1,2,3,4,4,4-octafluorobut-2-ene;1,1,2,3,3,4,4,4-octafluorobut-1-ene
CID 173307973
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
CID 175128551
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
Pentafluoropropanoic acid sodium
CID 71650614
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091833
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,2,3,4,5,5,6,7,8,8-decafluoro-3,6-dihydroxy-4-(trifluoromethyl)oct-7-enoic acid
CID 174334537
methane;1,1,2,3,3,4,4,5,5,6,6,7,7,7-tetradecafluorohept-1-ene;3,4,4-trifluorobut-3-en-2-one
CID 160651878

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene?
The IUPAC name of 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene (CID 175365907) is 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene.
What is the SMILES notation for 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene?
The canonical SMILES for 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene is FC(F)=C(F)C(F)(F)C(F)(F)F.O=C(O)C(C(=O)O)(C(=O)O)C(F)(C(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene?
The InChIKey is QVVXYSMZBAUYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O8.C4F8/c9-6(4(21)22,7(10,11)8(12,13)14)5(1(15)16,2(17)18)3(19)20;5-1(2(6)7)3(8,9)4(10,11)12/h(H,15,16)(H,17,18)(H,19,20)(H,21,22);.
What are the key properties of 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene?
2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene has a molecular weight of 542.13 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene is sourced from PubChem (CID 175365907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).