1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C20H28F4O4 — CID 91715245

IUPAC1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28F4O4/c21-18(22)20(23,24)12-28-17(26)3-1-2-16(25)27-5-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15,18H,1-12H2
InChIKeyUAZBIVUSIGHUFA-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.75
Rot. Bonds10

About 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91715245) has the molecular formula C20H28F4O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91715245
Molecular FormulaC20H28F4O4
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28F4O4/c21-18(22)20(23,24)12-28-17(26)3-1-2-16(25)27-5-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15,18H,1-12H2
InChIKeyUAZBIVUSIGHUFA-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91715245) is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is UAZBIVUSIGHUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O4/c21-18(22)20(23,24)12-28-17(26)3-1-2-16(25)27-5-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15,18H,1-12H2.
What are the key properties of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 408.43 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91715245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).