1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid

C11H16O4 — CID 67089744

IUPAC1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid
SMILESCC1(C)C2CC1(C)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H16O4/c1-10(2)5-4-11(10,3)7(9(14)15)6(5)8(12)13/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXFFVBHXTBMCVMF-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid

1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid (PubChem CID 67089744) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid
PubChem CID67089744
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid
SMILESCC1(C)C2CC1(C)C(C(=O)O)C2C(=O)O
InChIInChI=1S/C11H16O4/c1-10(2)5-4-11(10,3)7(9(14)15)6(5)8(12)13/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXFFVBHXTBMCVMF-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid?
The IUPAC name of 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid (CID 67089744) is 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid.
What is the SMILES notation for 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid?
The canonical SMILES for 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid is CC1(C)C2CC1(C)C(C(=O)O)C2C(=O)O.
What is the InChIKey of 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid?
The InChIKey is XFFVBHXTBMCVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2)5-4-11(10,3)7(9(14)15)6(5)8(12)13/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid?
1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethylbicyclo[2.1.1]hexane-2,3-dicarboxylic acid is sourced from PubChem (CID 67089744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).