1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C15H18F8O4 — CID 91697806

IUPAC1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-2-3-4-5-8-26-10(24)6-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3-
InChIKeyWKYKQPWKEDOZCG-ARJAWSKDSA-N
MW414.29 g/mol
LogP4.38
Rot. Bonds12

About 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91697806) has the molecular formula C15H18F8O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91697806
Molecular FormulaC15H18F8O4
Molecular Weight414.29 g/mol
Exact Mass414.11
IUPAC Name1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCC/C=C\CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-2-3-4-5-8-26-10(24)6-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3-
InChIKeyWKYKQPWKEDOZCG-ARJAWSKDSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91697806) is 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CC/C=C\CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is WKYKQPWKEDOZCG-ARJAWSKDSA-N. The full InChI is InChI=1S/C15H18F8O4/c1-2-3-4-5-8-26-10(24)6-7-11(25)27-9-13(18,19)15(22,23)14(20,21)12(16)17/h3-4,12H,2,5-9H2,1H3/b4-3-.
What are the key properties of 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 414.29 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-hex-3-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91697806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).