(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate

C18H24F2O5 — CID 58226342

IUPAC(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C18H24F2O5/c1-17(19,20)16(23)24-5-3-2-4-14(21)25-18-8-11-6-12(9-18)15(22)13(7-11)10-18/h11-13H,2-10H2,1H3
InChIKeyCPXKTQSZLWNUDS-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.05
Rot. Bonds7

About (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate

(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate (PubChem CID 58226342) has the molecular formula C18H24F2O5 and a molecular weight of 358.38 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
PubChem CID58226342
Molecular FormulaC18H24F2O5
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
SMILESCC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C18H24F2O5/c1-17(19,20)16(23)24-5-3-2-4-14(21)25-18-8-11-6-12(9-18)15(22)13(7-11)10-18/h11-13H,2-10H2,1H3
InChIKeyCPXKTQSZLWNUDS-UHFFFAOYSA-N
XLogP3.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
bis(bis[4-(4-hydroxyphenoxy)phenyl]iodanium);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triethylazanium;chloride
CID 163957576
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
CID 164747417

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The IUPAC name of (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate (CID 58226342) is (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate is CC(F)(F)C(=O)OCCCCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
The InChIKey is CPXKTQSZLWNUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O5/c1-17(19,20)16(23)24-5-3-2-4-14(21)25-18-8-11-6-12(9-18)15(22)13(7-11)10-18/h11-13H,2-10H2,1H3.
What are the key properties of (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate?
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate has a molecular weight of 358.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate is sourced from PubChem (CID 58226342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).