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

C20H24F8O4 — CID 91715185

IUPAC1-O-(1-adamantylmethyl) 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)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F8O4/c21-16(22)19(25,26)20(27,28)18(23,24)10-32-15(30)2-1-14(29)31-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2
InChIKeyVHOHIGFNOVKEHP-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.24
Rot. Bonds10

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

1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91715185) has the molecular formula C20H24F8O4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91715185
Molecular FormulaC20H24F8O4
Molecular Weight480.39 g/mol
Exact Mass480.15
IUPAC Name1-O-(1-adamantylmethyl) 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)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24F8O4/c21-16(22)19(25,26)20(27,28)18(23,24)10-32-15(30)2-1-14(29)31-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2
InChIKeyVHOHIGFNOVKEHP-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.24
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-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91715185) is 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-(1-adamantylmethyl) 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)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is VHOHIGFNOVKEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F8O4/c21-16(22)19(25,26)20(27,28)18(23,24)10-32-15(30)2-1-14(29)31-9-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13,16H,1-10H2.
What are the key properties of 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 480.39 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantylmethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91715185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).