5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C15H16F6O4 — CID 164747747

IUPAC5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H16F6O4/c16-13(17,11(22)23)15(20,21)14(18,19)12(24)25-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,22,23)
InChIKeyUQIISEIXDZZWDJ-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.34
Rot. Bonds5

About 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 164747747) has the molecular formula C15H16F6O4 and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
PubChem CID164747747
Molecular FormulaC15H16F6O4
Molecular Weight374.28 g/mol
Exact Mass374.10
IUPAC Name5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H16F6O4/c16-13(17,11(22)23)15(20,21)14(18,19)12(24)25-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,22,23)
InChIKeyUQIISEIXDZZWDJ-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The IUPAC name of 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 164747747) is 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The InChIKey is UQIISEIXDZZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O4/c16-13(17,11(22)23)15(20,21)14(18,19)12(24)25-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,22,23).
What are the key properties of 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 374.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantyloxy)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 164747747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).