3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid

C14H20O5 — CID 545326

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C(=O)C2)C1C(=O)O
InChIInChI=1S/C14H20O5/c1-14(2,3)19-13(18)10-7-4-5-8(9(15)6-7)11(10)12(16)17/h7-8,10-11H,4-6H2,1-3H3,(H,16,17)
InChIKeyNCEOGPDBHNGSIT-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.64
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 545326) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID545326
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C(=O)C2)C1C(=O)O
InChIInChI=1S/C14H20O5/c1-14(2,3)19-13(18)10-7-4-5-8(9(15)6-7)11(10)12(16)17/h7-8,10-11H,4-6H2,1-3H3,(H,16,17)
InChIKeyNCEOGPDBHNGSIT-UHFFFAOYSA-N
XLogP1.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,2R,4R)-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
CID 130861941
5,7-Dioxobicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 274474
1,5,5-Trimethyl-8-oxobicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 284585
4,8-Dioxo-2-adamantanecarboxylic acid
CID 610321
5-Oxobicyclo[2.2.2]octane-2-carboxylic acid
CID 68531723
(1S,2R,3S,4S)-5,7-dioxobicyclo[2.2.2]octane-2,3-dicarboxylic acid
CID 13523942
tert-Butyl 4,8-dioxotricyclo[3.3.1.1~3,7~]decane-2-carboxylate
CID 53439932
2-Methyl-4-[[4-(3-methyl-2-bicyclo[2.2.2]octanyl)-2,5-dioxooxolan-3-yl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 18716723
3-Ethoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 20525082
4-Acetylcyclohexane-1,2-dicarboxylic acid
CID 23311932
5-Acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 23311933
2,3-Bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443983

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid (CID 545326) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid is CC(C)(C)OC(=O)C1C2CCC(C(=O)C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NCEOGPDBHNGSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2,3)19-13(18)10-7-4-5-8(9(15)6-7)11(10)12(16)17/h7-8,10-11H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 545326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).