2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid

C14H16O6 — CID 164747378

IUPAC2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
SMILESO=C(CC(=O)C(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16O6/c15-10(13(18)19)3-11(16)20-14-4-7-1-8(5-14)12(17)9(2-7)6-14/h7-9H,1-6H2,(H,18,19)
InChIKeyGWFMJQIUNRAAIC-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.72
Rot. Bonds4

About 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid

2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid (PubChem CID 164747378) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
PubChem CID164747378
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
SMILESO=C(CC(=O)C(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16O6/c15-10(13(18)19)3-11(16)20-14-4-7-1-8(5-14)12(17)9(2-7)6-14/h7-9H,1-6H2,(H,18,19)
InChIKeyGWFMJQIUNRAAIC-UHFFFAOYSA-N
XLogP0.72
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-[2-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfanylacetyl]oxy-3-(trifluoromethyl)butanoate
CID 164747417
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
(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
(4-oxo-1-adamantyl) formate
CID 91330974
disodium;2,2-difluoro-2-oxidoperoxysulfanylacetic acid;methyl 2,2-difluoro-2-fluoroperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 160708754
(4-oxo-1-adamantyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59344314

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid (CID 164747378) is 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid is O=C(CC(=O)C(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid?
The InChIKey is GWFMJQIUNRAAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-10(13(18)19)3-11(16)20-14-4-7-1-8(5-14)12(17)9(2-7)6-14/h7-9H,1-6H2,(H,18,19).
What are the key properties of 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid?
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid is sourced from PubChem (CID 164747378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).