1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C22H28F8O4 — CID 91715246

IUPAC1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F8O4/c23-18(24)21(27,28)22(29,30)20(25,26)12-34-17(32)3-1-2-16(31)33-5-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15,18H,1-12H2
InChIKeyPSBIUOQDAZVVBN-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.02
Rot. Bonds12

About 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91715246) has the molecular formula C22H28F8O4 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91715246
Molecular FormulaC22H28F8O4
Molecular Weight508.45 g/mol
Exact Mass508.19
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28F8O4/c23-18(24)21(27,28)22(29,30)20(25,26)12-34-17(32)3-1-2-16(31)33-5-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-15,18H,1-12H2
InChIKeyPSBIUOQDAZVVBN-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.02
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-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91715246) is 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is PSBIUOQDAZVVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F8O4/c23-18(24)21(27,28)22(29,30)20(25,26)12-34-17(32)3-1-2-16(31)33-5-4-19-9-13-6-14(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-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-[2-(1-adamantyl)ethyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 508.45 g/mol, XLogP of 6.02, 12 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-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91715246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).