1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C16H19ClF8O4 — CID 91700736

IUPAC1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1Cl
InChIInChI=1S/C16H19ClF8O4/c17-10-4-2-1-3-9(10)7-28-11(26)5-6-12(27)29-8-14(20,21)16(24,25)15(22,23)13(18)19/h9-10,13H,1-8H2
InChIKeyGUSNVUYJRFYCQD-UHFFFAOYSA-N
MW462.76 g/mol
LogP4.82
Rot. Bonds10

About 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91700736) has the molecular formula C16H19ClF8O4 and a molecular weight of 462.76 g/mol. Its IUPAC name is 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91700736
Molecular FormulaC16H19ClF8O4
Molecular Weight462.76 g/mol
Exact Mass462.08
IUPAC Name1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1Cl
InChIInChI=1S/C16H19ClF8O4/c17-10-4-2-1-3-9(10)7-28-11(26)5-6-12(27)29-8-14(20,21)16(24,25)15(22,23)13(18)19/h9-10,13H,1-8H2
InChIKeyGUSNVUYJRFYCQD-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.76
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91700736) is 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCCC1Cl.
What is the InChIKey of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is GUSNVUYJRFYCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF8O4/c17-10-4-2-1-3-9(10)7-28-11(26)5-6-12(27)29-8-14(20,21)16(24,25)15(22,23)13(18)19/h9-10,13H,1-8H2.
What are the key properties of 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 462.76 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-chlorocyclohexyl)methyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91700736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).