2-(1-adamantyl)propanoic acid

C13H20O2 — CID 13113723

IUPAC2-(1-adamantyl)propanoic acid
SMILESCC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyJJOIGVWVISBUAZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds2

About 2-(1-adamantyl)propanoic acid

2-(1-adamantyl)propanoic acid (PubChem CID 13113723) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(1-adamantyl)propanoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)propanoic acid
PubChem CID13113723
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(1-adamantyl)propanoic acid
SMILESCC(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyJJOIGVWVISBUAZ-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(1-adamantyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propanoic acid?
The IUPAC name of 2-(1-adamantyl)propanoic acid (CID 13113723) is 2-(1-adamantyl)propanoic acid.
What is the SMILES notation for 2-(1-adamantyl)propanoic acid?
The canonical SMILES for 2-(1-adamantyl)propanoic acid is CC(C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propanoic acid?
The InChIKey is JJOIGVWVISBUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-(1-adamantyl)propanoic acid?
2-(1-adamantyl)propanoic acid has a molecular weight of 208.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propanoic acid is sourced from PubChem (CID 13113723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).