bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate

C18H8F24O4 — CID 73182527

IUPACbis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
SMILESO=C(C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H8F24O4/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)3-45-5(43)1-2-6(44)46-4-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h1-2,7-8H,3-4H2
InChIKeyDZWVZROPVHQUKK-UHFFFAOYSA-N
MW744.21 g/mol
LogP7.51
Rot. Bonds16

About bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate

bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate (PubChem CID 73182527) has the molecular formula C18H8F24O4 and a molecular weight of 744.21 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
PubChem CID73182527
Molecular FormulaC18H8F24O4
Molecular Weight744.21 g/mol
Exact Mass744.00
IUPAC Namebis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
SMILESO=C(C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H8F24O4/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)3-45-5(43)1-2-6(44)46-4-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h1-2,7-8H,3-4H2
InChIKeyDZWVZROPVHQUKK-UHFFFAOYSA-N
XLogP7.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.21
LogP ≤ 57.51
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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Related Compounds

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
CID 91742080
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
CID 91712861
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
CID 58700662
CID 58700662
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate (CID 73182527) is bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate is O=C(C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate?
The InChIKey is DZWVZROPVHQUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F24O4/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)3-45-5(43)1-2-6(44)46-4-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h1-2,7-8H,3-4H2.
What are the key properties of bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate?
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate has a molecular weight of 744.21 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate is sourced from PubChem (CID 73182527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).