5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C18H24F8O4 — CID 91704673

IUPAC5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCC1CCCCC1OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-2-11-6-3-4-7-12(11)30-14(28)9-5-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h11-12,15H,2-10H2,1H3
InChIKeyYJFWHVNEBIUNSZ-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.38
Rot. Bonds11

About 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91704673) has the molecular formula C18H24F8O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91704673
Molecular FormulaC18H24F8O4
Molecular Weight456.37 g/mol
Exact Mass456.15
IUPAC Name5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCC1CCCCC1OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H24F8O4/c1-2-11-6-3-4-7-12(11)30-14(28)9-5-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h11-12,15H,2-10H2,1H3
InChIKeyYJFWHVNEBIUNSZ-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate 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 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91704673) is 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCC1CCCCC1OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is YJFWHVNEBIUNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F8O4/c1-2-11-6-3-4-7-12(11)30-14(28)9-5-8-13(27)29-10-16(21,22)18(25,26)17(23,24)15(19)20/h11-12,15H,2-10H2,1H3.
What are the key properties of 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 456.37 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylcyclohexyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91704673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).