3,5-dimethyladamantane-1-carboxylic acid

C13H20O2 — CID 2736224

IUPAC3,5-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyBSWOQWGHXZTDOO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds1

About 3,5-dimethyladamantane-1-carboxylic acid

3,5-dimethyladamantane-1-carboxylic acid (PubChem CID 2736224) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,5-dimethyladamantane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyladamantane-1-carboxylic acid
PubChem CID2736224
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3,5-dimethyladamantane-1-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyBSWOQWGHXZTDOO-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyladamantane-1-carboxylic acid?
The IUPAC name of 3,5-dimethyladamantane-1-carboxylic acid (CID 2736224) is 3,5-dimethyladamantane-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyladamantane-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyladamantane-1-carboxylic acid is CC12CC3CC(C)(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3,5-dimethyladamantane-1-carboxylic acid?
The InChIKey is BSWOQWGHXZTDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3,5-dimethyladamantane-1-carboxylic acid?
3,5-dimethyladamantane-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyladamantane-1-carboxylic acid is sourced from PubChem (CID 2736224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).