bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate

C15H6F16O4 — CID 139640378

IUPACbis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H6F16O4/c1-3(5(33)35-7-10(20,21)14(28,29)15(30,31)11(7,22)23)2-4(32)34-6-8(16,17)12(24,25)13(26,27)9(6,18)19/h2,6-7H,1H3/b3-2-
InChIKeyZLSAEASWOZDAJP-IHWYPQMZSA-N
MW554.18 g/mol
LogP4.87
Rot. Bonds4

About bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate

bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate (PubChem CID 139640378) has the molecular formula C15H6F16O4 and a molecular weight of 554.18 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate
PubChem CID139640378
Molecular FormulaC15H6F16O4
Molecular Weight554.18 g/mol
Exact Mass554.00
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H6F16O4/c1-3(5(33)35-7-10(20,21)14(28,29)15(30,31)11(7,22)23)2-4(32)34-6-8(16,17)12(24,25)13(26,27)9(6,18)19/h2,6-7H,1H3/b3-2-
InChIKeyZLSAEASWOZDAJP-IHWYPQMZSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.18
LogP ≤ 54.87
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-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate (CID 139640378) is bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate is C/C(=C/C(=O)OC1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(=O)OC1C(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-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate?
The InChIKey is ZLSAEASWOZDAJP-IHWYPQMZSA-N. The full InChI is InChI=1S/C15H6F16O4/c1-3(5(33)35-7-10(20,21)14(28,29)15(30,31)11(7,22)23)2-4(32)34-6-8(16,17)12(24,25)13(26,27)9(6,18)19/h2,6-7H,1H3/b3-2-.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate?
bis(2,2,3,3,4,4,5,5-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate has a molecular weight of 554.18 g/mol, XLogP of 4.87, 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-octafluorocyclopentyl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).