bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate

C16H14F14O4 — CID 88503638

IUPACbis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
SMILESCC(C)(OC(=O)/C=C/C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F14O4/c1-9(2,11(17,18)13(21,22)15(25,26)27)33-7(31)5-6-8(32)34-10(3,4)12(19,20)14(23,24)16(28,29)30/h5-6H,1-4H3/b6-5+
InChIKeyPJFINPXMXNAYPR-AATRIKPKSA-N
MW536.26 g/mol
LogP5.85
Rot. Bonds8

About bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate

bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate (PubChem CID 88503638) has the molecular formula C16H14F14O4 and a molecular weight of 536.26 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
PubChem CID88503638
Molecular FormulaC16H14F14O4
Molecular Weight536.26 g/mol
Exact Mass536.07
IUPAC Namebis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
SMILESCC(C)(OC(=O)/C=C/C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F14O4/c1-9(2,11(17,18)13(21,22)15(25,26)27)33-7(31)5-6-8(32)34-10(3,4)12(19,20)14(23,24)16(28,29)30/h5-6H,1-4H3/b6-5+
InChIKeyPJFINPXMXNAYPR-AATRIKPKSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.26
LogP ≤ 55.85
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(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2,3-dimethylundecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173290785
bis[1,1,1-trifluoro-3,3-dimethyl-2-(trifluoromethyl)butan-2-yl] (E)-but-2-enedioate
CID 88614543
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-3,4,4-trimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640295
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
4-(3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-methyldecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 173354710
1-O-methyl 4-O-(trifluoromethyl) (Z)-but-2-enedioate
CID 150478604
bis(1,1-dimethoxyethyl) (Z)-but-2-enedioate
CID 87306237
(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate
CID 154203238
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate (CID 88503638) is bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate is CC(C)(OC(=O)/C=C/C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate?
The InChIKey is PJFINPXMXNAYPR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14F14O4/c1-9(2,11(17,18)13(21,22)15(25,26)27)33-7(31)5-6-8(32)34-10(3,4)12(19,20)14(23,24)16(28,29)30/h5-6H,1-4H3/b6-5+.
What are the key properties of bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate?
bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate has a molecular weight of 536.26 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 88503638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).