2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid

C12H2F16O5 — CID 141355827

IUPAC2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
SMILESO=C(O)C(OC(C(=O)O)=C(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H2F16O5/c13-3(7(15,16)9(19,20)11(23,24)25)1(5(29)30)33-2(6(31)32)4(14)8(17,18)10(21,22)12(26,27)28/h(H,29,30)(H,31,32)
InChIKeyRRIYONPMUMBHPF-UHFFFAOYSA-N
MW530.11 g/mol
LogP5.20
Rot. Bonds8

About 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid

2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid (PubChem CID 141355827) has the molecular formula C12H2F16O5 and a molecular weight of 530.11 g/mol. Its IUPAC name is 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid.

Molecular Properties

Compound Name2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
PubChem CID141355827
Molecular FormulaC12H2F16O5
Molecular Weight530.11 g/mol
Exact Mass529.96
IUPAC Name2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid
SMILESO=C(O)C(OC(C(=O)O)=C(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H2F16O5/c13-3(7(15,16)9(19,20)11(23,24)25)1(5(29)30)33-2(6(31)32)4(14)8(17,18)10(21,22)12(26,27)28/h(H,29,30)(H,31,32)
InChIKeyRRIYONPMUMBHPF-UHFFFAOYSA-N
XLogP5.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The IUPAC name of 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid (CID 141355827) is 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid.
What is the SMILES notation for 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The canonical SMILES for 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid is O=C(O)C(OC(C(=O)O)=C(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
The InChIKey is RRIYONPMUMBHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F16O5/c13-3(7(15,16)9(19,20)11(23,24)25)1(5(29)30)33-2(6(31)32)4(14)8(17,18)10(21,22)12(26,27)28/h(H,29,30)(H,31,32).
What are the key properties of 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid?
2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid has a molecular weight of 530.11 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-2,3,3,4,4,5,5,5-octafluoropent-1-enoxy)-3,4,4,5,5,6,6,6-octafluorohex-2-enoic acid is sourced from PubChem (CID 141355827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).