(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

C11H18O2 — CID 90473657

IUPAC(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)/t6-,7-,8-,9+/m0/s1
InChIKeyYCJJWXPLEWSYFQ-XSPKLOCKSA-N
MW182.26 g/mol
LogP2.39
Rot. Bonds1

About (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (PubChem CID 90473657) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
PubChem CID90473657
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)/t6-,7-,8-,9+/m0/s1
InChIKeyYCJJWXPLEWSYFQ-XSPKLOCKSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
(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
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
(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
(1S,2S,3R,4S,5S)-2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 39345675
2-amino-4,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 53396788
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid (CID 90473657) is (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
The InChIKey is YCJJWXPLEWSYFQ-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid?
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid is sourced from PubChem (CID 90473657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).