1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate

C18H24F8O5 — CID 91712861

IUPAC1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
SMILESCCCCC(CCOC)COC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O5/c1-3-4-5-12(8-9-29-2)10-30-13(27)6-7-14(28)31-11-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyGYNNJQIEDIQPAY-VOTSOKGWSA-N
MW472.37 g/mol
LogP4.64
Rot. Bonds15

About 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate

1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate (PubChem CID 91712861) has the molecular formula C18H24F8O5 and a molecular weight of 472.37 g/mol. Its IUPAC name is 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
PubChem CID91712861
Molecular FormulaC18H24F8O5
Molecular Weight472.37 g/mol
Exact Mass472.15
IUPAC Name1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
SMILESCCCCC(CCOC)COC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O5/c1-3-4-5-12(8-9-29-2)10-30-13(27)6-7-14(28)31-11-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6+
InChIKeyGYNNJQIEDIQPAY-VOTSOKGWSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dodecafluoroheptyl) but-2-enedioate
CID 73182527
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
5-O-[2-(2-methoxyethyl)hexyl] 1-O-propyl pentanedioate
CID 91706348

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate (CID 91712861) is 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate is CCCCC(CCOC)COC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
The InChIKey is GYNNJQIEDIQPAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H24F8O5/c1-3-4-5-12(8-9-29-2)10-30-13(27)6-7-14(28)31-11-16(21,22)18(25,26)17(23,24)15(19)20/h6-7,12,15H,3-5,8-11H2,1-2H3/b7-6+.
What are the key properties of 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate?
1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate has a molecular weight of 472.37 g/mol, XLogP of 4.64, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91712861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).