(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid

C11H18O2 — CID 130834786

IUPAC(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C11H18O2/c1-2-9-7-3-5-8(6-4-7)10(9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8?,9-,10-/m1/s1
InChIKeyUQHHKZXFTHRGIE-YDYPAMBWSA-N
MW182.26 g/mol
LogP2.53
Rot. Bonds2

About (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 130834786) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID130834786
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESCC[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C11H18O2/c1-2-9-7-3-5-8(6-4-7)10(9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8?,9-,10-/m1/s1
InChIKeyUQHHKZXFTHRGIE-YDYPAMBWSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3R)-2-ethyl-3-methoxycyclopropane-1-carboxylic acid
CID 55303285
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
bicyclo[3.2.1]octane-8-carboxylic acid
CID 69144548
(1S,2S,3S)-2-ethyl-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 70002742
(1R,2R,3S)-2-chloro-3-ethylcyclopropane-1-carboxylic acid
CID 125452531
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18634641
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid
CID 139838289

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid (CID 130834786) is (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid is CC[C@@H]1C2CCC(CC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UQHHKZXFTHRGIE-YDYPAMBWSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-9-7-3-5-8(6-4-7)10(9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8?,9-,10-/m1/s1.
What are the key properties of (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-ethylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 130834786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).