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

C19H26F4O4 — CID 91715240

IUPAC1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F4O4/c20-17(21)19(22,23)11-27-16(25)2-1-15(24)26-4-3-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14,17H,1-11H2
InChIKeyYHLBXLQNCBMHAD-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.36
Rot. Bonds9

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

1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91715240) has the molecular formula C19H26F4O4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91715240
Molecular FormulaC19H26F4O4
Molecular Weight394.41 g/mol
Exact Mass394.18
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F4O4/c20-17(21)19(22,23)11-27-16(25)2-1-15(24)26-4-3-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-14,17H,1-11H2
InChIKeyYHLBXLQNCBMHAD-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.36
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] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91715240) is 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(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-tetrafluoropropyl) butanedioate?
The InChIKey is YHLBXLQNCBMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4O4/c20-17(21)19(22,23)11-27-16(25)2-1-15(24)26-4-3-18-8-12-5-13(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-tetrafluoropropyl) butanedioate?
1-O-[2-(1-adamantyl)ethyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 394.41 g/mol, XLogP of 4.36, 9 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-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91715240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).