2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid

C20H4F28O12 — CID 89198614

IUPAC2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid
SMILESO=C(O)C(F)(OC(F)(OC(F)(C(=O)O)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(OC(F)(C(=O)O)C(F)(F)F)OC(F)(C(=O)O)C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C20H4F28O12/c21-5(1(49)50,15(35,36)37)57-19(47,58-6(22,2(51)52)16(38,39)40)9(25)11(27,28)13(31,32)10(26,14(33,34)12(9,29)30)20(48,59-7(23,3(53)54)17(41,42)43)60-8(24,4(55)56)18(44,45)46/h(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyVYAUBCBPMOFMSX-UHFFFAOYSA-N
MW968.18 g/mol
LogP6.52
Rot. Bonds14

About 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid

2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid (PubChem CID 89198614) has the molecular formula C20H4F28O12 and a molecular weight of 968.18 g/mol. Its IUPAC name is 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid.

Molecular Properties

Compound Name2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid
PubChem CID89198614
Molecular FormulaC20H4F28O12
Molecular Weight968.18 g/mol
Exact Mass967.93
IUPAC Name2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid
SMILESO=C(O)C(F)(OC(F)(OC(F)(C(=O)O)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(OC(F)(C(=O)O)C(F)(F)F)OC(F)(C(=O)O)C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C20H4F28O12/c21-5(1(49)50,15(35,36)37)57-19(47,58-6(22,2(51)52)16(38,39)40)9(25)11(27,28)13(31,32)10(26,14(33,34)12(9,29)30)20(48,59-7(23,3(53)54)17(41,42)43)60-8(24,4(55)56)18(44,45)46/h(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKeyVYAUBCBPMOFMSX-UHFFFAOYSA-N
XLogP6.52
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.18
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid?
The IUPAC name of 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid (CID 89198614) is 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid.
What is the SMILES notation for 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid?
The canonical SMILES for 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid is O=C(O)C(F)(OC(F)(OC(F)(C(=O)O)C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(OC(F)(C(=O)O)C(F)(F)F)OC(F)(C(=O)O)C(F)(F)F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid?
The InChIKey is VYAUBCBPMOFMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4F28O12/c21-5(1(49)50,15(35,36)37)57-19(47,58-6(22,2(51)52)16(38,39)40)9(25)11(27,28)13(31,32)10(26,14(33,34)12(9,29)30)20(48,59-7(23,3(53)54)17(41,42)43)60-8(24,4(55)56)18(44,45)46/h(H,49,50)(H,51,52)(H,53,54)(H,55,56).
What are the key properties of 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid?
2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid has a molecular weight of 968.18 g/mol, XLogP of 6.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 89198614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).