(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid

C9H14O2 — CID 98513301

IUPAC(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2C[C@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-9(2)5-3-6(8(10)11)7(9)4-5/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7+/m1/s1
InChIKeyXTIVARKCKNUUEO-VQVTYTSYSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds1

About (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid

(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 98513301) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID98513301
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2C[C@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C9H14O2/c1-9(2)5-3-6(8(10)11)7(9)4-5/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7+/m1/s1
InChIKeyXTIVARKCKNUUEO-VQVTYTSYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
(1R,2R,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 102130555
(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
(1R,2R,3R,5R)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 68529482
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232275
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 69033278
(1R,3S,5R,6S,8R,11R)-3,11-dimethyltricyclo[6.3.0.01,5]undecane-3,6-dicarboxylic acid
CID 156580473
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
5,6-dichloro-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 69014814
potassium;2,6,6-trimethylbicyclo[3.1.1]heptane;acetate
CID 175847104

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid (CID 98513301) is (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid is CC1(C)[C@@H]2C[C@H](C(=O)O)[C@@H]1C2.
What is the InChIKey of (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is XTIVARKCKNUUEO-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)5-3-6(8(10)11)7(9)4-5/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid?
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 98513301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).