1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

C18H16F8O4 — CID 91715033

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C18H16F8O4/c1-2-12(11-6-4-3-5-7-11)30-14(28)9-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h3-9,12,15H,2,10H2,1H3/b9-8+
InChIKeyVDWQZSMOHVNPMM-CMDGGOBGSA-N
MW448.31 g/mol
LogP4.95
Rot. Bonds10

About 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (PubChem CID 91715033) has the molecular formula C18H16F8O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
PubChem CID91715033
Molecular FormulaC18H16F8O4
Molecular Weight448.31 g/mol
Exact Mass448.09
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1
InChIInChI=1S/C18H16F8O4/c1-2-12(11-6-4-3-5-7-11)30-14(28)9-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h3-9,12,15H,2,10H2,1H3/b9-8+
InChIKeyVDWQZSMOHVNPMM-CMDGGOBGSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.95
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 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate (CID 91715033) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is CCC(OC(=O)/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
The InChIKey is VDWQZSMOHVNPMM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16F8O4/c1-2-12(11-6-4-3-5-7-11)30-14(28)9-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h3-9,12,15H,2,10H2,1H3/b9-8+.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate has a molecular weight of 448.31 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 91715033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).