bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate

C17H6F20O4 — CID 139640388

IUPACbis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H6F20O4/c1-3(5(39)41-7-10(22,23)14(30,31)17(36,37)15(32,33)11(7,24)25)2-4(38)40-6-8(18,19)12(26,27)16(34,35)13(28,29)9(6,20)21/h2,6-7H,1H3/b3-2+
InChIKeyXNWFRCKCTPEWQU-NSCUHMNNSA-N
MW654.19 g/mol
LogP6.14
Rot. Bonds4

About bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate

bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate (PubChem CID 139640388) has the molecular formula C17H6F20O4 and a molecular weight of 654.19 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate
PubChem CID139640388
Molecular FormulaC17H6F20O4
Molecular Weight654.19 g/mol
Exact Mass653.99
IUPAC Namebis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H6F20O4/c1-3(5(39)41-7-10(22,23)14(30,31)17(36,37)15(32,33)11(7,24)25)2-4(38)40-6-8(18,19)12(26,27)16(34,35)13(28,29)9(6,20)21/h2,6-7H,1H3/b3-2+
InChIKeyXNWFRCKCTPEWQU-NSCUHMNNSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.19
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate (CID 139640388) is bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate?
The InChIKey is XNWFRCKCTPEWQU-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H6F20O4/c1-3(5(39)41-7-10(22,23)14(30,31)17(36,37)15(32,33)11(7,24)25)2-4(38)40-6-8(18,19)12(26,27)16(34,35)13(28,29)9(6,20)21/h2,6-7H,1H3/b3-2+.
What are the key properties of bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate?
bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate has a molecular weight of 654.19 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl) (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 139640388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).