2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid

C11H16O2 — CID 90471602

IUPAC2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid
SMILES[2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)O)(C2([2H])[2H])C3([2H])[2H]
InChIInChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D,9D
InChIKeyJIMXXGFJRDUSRO-BXSQCBKHSA-N
MW195.34 g/mol
LogP2.29
Rot. Bonds1

About 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid

2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid (PubChem CID 90471602) has the molecular formula C11H16O2 and a molecular weight of 195.34 g/mol. Its IUPAC name is 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid
PubChem CID90471602
Molecular FormulaC11H16O2
Molecular Weight195.34 g/mol
Exact Mass195.21
IUPAC Name2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid
SMILES[2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)O)(C2([2H])[2H])C3([2H])[2H]
InChIInChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D,9D
InChIKeyJIMXXGFJRDUSRO-BXSQCBKHSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid?
The IUPAC name of 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid (CID 90471602) is 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid.
What is the SMILES notation for 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid?
The canonical SMILES for 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid is [2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)O)(C2([2H])[2H])C3([2H])[2H].
What is the InChIKey of 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid?
The InChIKey is JIMXXGFJRDUSRO-BXSQCBKHSA-N. The full InChI is InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D,9D.
What are the key properties of 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid?
2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid has a molecular weight of 195.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterioadamantane-1-carboxylic acid is sourced from PubChem (CID 90471602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).