(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

C11H16O3 — CID 99962200

IUPAC(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@]2(C)CC[C@H]1C(=O)C2
InChIInChI=1S/C11H16O3/c1-6-7-3-4-11(2,5-8(7)12)9(6)10(13)14/h6-7,9H,3-5H2,1-2H3,(H,13,14)/t6-,7+,9-,11-/m0/s1
InChIKeyFUCATPVRKUPOIW-NJANEAIBSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds1

About (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 99962200) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID99962200
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)[C@@]2(C)CC[C@H]1C(=O)C2
InChIInChI=1S/C11H16O3/c1-6-7-3-4-11(2,5-8(7)12)9(6)10(13)14/h6-7,9H,3-5H2,1-2H3,(H,13,14)/t6-,7+,9-,11-/m0/s1
InChIKeyFUCATPVRKUPOIW-NJANEAIBSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate
CID 129413213
4-hydroxy-5,6-dimethylbicyclo[2.2.2]octan-2-one
CID 85247154
3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
CID 130036327
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
2,2-dimethyl-3-(4-methylcyclohexyl)cyclopropane-1-carboxylic acid
CID 130488359
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
(3aR,7aS)-3a-methyl-1,2,3,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 15322398
(1S,4S,7R)-1,7-dimethyl-3-oxobicyclo[2.2.1]heptane-7-carboxylic acid
CID 162953575
(1R,2S)-3,3,5-trimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 686718
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3,5-dimethylcyclohexan-1-one
CID 6581825

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (CID 99962200) is (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)[C@@]2(C)CC[C@H]1C(=O)C2.
What is the InChIKey of (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FUCATPVRKUPOIW-NJANEAIBSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7-3-4-11(2,5-8(7)12)9(6)10(13)14/h6-7,9H,3-5H2,1-2H3,(H,13,14)/t6-,7+,9-,11-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 99962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).