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

C15H18F8O4 — CID 91742190

IUPAC1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC=CCCCCOC(=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/h2,12H,1,3-9H2
InChIKeyXMMWPOIMXDYCMG-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.38
Rot. Bonds13

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

1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742190) has the molecular formula C15H18F8O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742190
Molecular FormulaC15H18F8O4
Molecular Weight414.29 g/mol
Exact Mass414.11
IUPAC Name1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC=CCCCCOC(=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/h2,12H,1,3-9H2
InChIKeyXMMWPOIMXDYCMG-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
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'}

Analyze 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742190) is 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is C=CCCCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is XMMWPOIMXDYCMG-UHFFFAOYSA-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/h2,12H,1,3-9H2.
What are the key properties of 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-hex-5-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, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hex-5-enyl 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).