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

C21H26F8O4 — CID 91715241

IUPAC1-O-[2-(1-adamantyl)ethyl] 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)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26F8O4/c22-17(23)20(26,27)21(28,29)19(24,25)11-33-16(31)2-1-15(30)32-4-3-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14,17H,1-11H2
InChIKeyKFTXBKLYZRXBCK-UHFFFAOYSA-N
MW494.42 g/mol
LogP5.63
Rot. Bonds11

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

1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91715241) has the molecular formula C21H26F8O4 and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91715241
Molecular FormulaC21H26F8O4
Molecular Weight494.42 g/mol
Exact Mass494.17
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 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)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26F8O4/c22-17(23)20(26,27)21(28,29)19(24,25)11-33-16(31)2-1-15(30)32-4-3-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14,17H,1-11H2
InChIKeyKFTXBKLYZRXBCK-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate with MolForge

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Related Compounds

Succinic acid, 1,1,1-trifluoroprop-2-yl adamant-2-yl ester
CID 91714795
Succinic acid, 2,2,3,3-tetrafluoropropyl adamant-2-yl ester
CID 91714796
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl adamant-2-yl ester
CID 91714797
Succinic acid, (adamant-1-yl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91715175
Succinic acid, (adamant-1-yl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715185
Succinic acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715240
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91715245
Glutaric acid, 2-(adamant-1-yl)ethyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715246
Tricyclo[3.3.1.1(3,7)]decane-1-carboxylic acid, 2,2,3,3,4,4,5,5,6,6,7,7,-dodecafluoroheptyl ester
CID 584799
Heptafluorobutanoic acid, 1-adamantylmethyl ester
CID 584835
Heptafluorobutanoic acid, 2-(1-adamantyl)ethyl ester
CID 585164
Pentafluoropropionic acid, 1-adamantylmethyl ester
CID 585165

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91715241) is 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 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)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is KFTXBKLYZRXBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F8O4/c22-17(23)20(26,27)21(28,29)19(24,25)11-33-16(31)2-1-15(30)32-4-3-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14,17H,1-11H2.
What are the key properties of 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 494.42 g/mol, XLogP of 5.63, 11 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] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91715241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).