2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate

C15H19F5O2 — CID 585178

IUPAC2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F5O2/c16-14(17,15(18,19)20)12(21)22-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2
InChIKeyOULVHNOERVOXKN-UHFFFAOYSA-N
MW326.31 g/mol
LogP4.33
Rot. Bonds4

About 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate

2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 585178) has the molecular formula C15H19F5O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID585178
Molecular FormulaC15H19F5O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H19F5O2/c16-14(17,15(18,19)20)12(21)22-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2
InChIKeyOULVHNOERVOXKN-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate (CID 585178) is 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is OULVHNOERVOXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O2/c16-14(17,15(18,19)20)12(21)22-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2.
What are the key properties of 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 326.31 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).