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

C18H24F4O4 — CID 91714799

IUPAC5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F
InChIInChI=1S/C18H24F4O4/c19-17(20)18(21,22)9-25-14(23)2-1-3-15(24)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2
InChIKeyXQPZZOKBPKQUPX-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.97
Rot. Bonds8

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

5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91714799) has the molecular formula C18H24F4O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91714799
Molecular FormulaC18H24F4O4
Molecular Weight380.38 g/mol
Exact Mass380.16
IUPAC Name5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F
InChIInChI=1S/C18H24F4O4/c19-17(20)18(21,22)9-25-14(23)2-1-3-15(24)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2
InChIKeyXQPZZOKBPKQUPX-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.97
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 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91714799) is 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OC1C2CC3CC(C2)CC1C3)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is XQPZZOKBPKQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O4/c19-17(20)18(21,22)9-25-14(23)2-1-3-15(24)26-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16-17H,1-9H2.
What are the key properties of 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 380.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-adamantyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91714799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).