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

C10H16O2 — CID 131064366

IUPAC(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@H](C(=O)O)[C@H]1C2
InChIInChI=1S/C10H16O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
InChIKeyFTWVTMKZNPJWOT-GJMOJQLCSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds1

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

(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid (PubChem CID 131064366) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
PubChem CID131064366
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
SMILESCC1(C)[C@@H]2CC[C@H](C(=O)O)[C@H]1C2
InChIInChI=1S/C10H16O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
InChIKeyFTWVTMKZNPJWOT-GJMOJQLCSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid (CID 131064366) is (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid is CC1(C)[C@@H]2CC[C@H](C(=O)O)[C@H]1C2.
What is the InChIKey of (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
The InChIKey is FTWVTMKZNPJWOT-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h6-8H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1.
What are the key properties of (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid?
(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid is sourced from PubChem (CID 131064366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).