1,3-dimethyladamantan-2-one

C12H18O — CID 12561793

IUPAC1,3-dimethyladamantan-2-one
SMILESCC12CC3CC(C1)CC(C)(C3)C2=O
InChIInChI=1S/C12H18O/c1-11-4-8-3-9(5-11)7-12(2,6-8)10(11)13/h8-9H,3-7H2,1-2H3
InChIKeyJRWXFGRXOSVICS-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About 1,3-dimethyladamantan-2-one

1,3-dimethyladamantan-2-one (PubChem CID 12561793) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1,3-dimethyladamantan-2-one.

Molecular Properties

Compound Name1,3-dimethyladamantan-2-one
PubChem CID12561793
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1,3-dimethyladamantan-2-one
SMILESCC12CC3CC(C1)CC(C)(C3)C2=O
InChIInChI=1S/C12H18O/c1-11-4-8-3-9(5-11)7-12(2,6-8)10(11)13/h8-9H,3-7H2,1-2H3
InChIKeyJRWXFGRXOSVICS-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyladamantan-2-one?
The IUPAC name of 1,3-dimethyladamantan-2-one (CID 12561793) is 1,3-dimethyladamantan-2-one.
What is the SMILES notation for 1,3-dimethyladamantan-2-one?
The canonical SMILES for 1,3-dimethyladamantan-2-one is CC12CC3CC(C1)CC(C)(C3)C2=O.
What is the InChIKey of 1,3-dimethyladamantan-2-one?
The InChIKey is JRWXFGRXOSVICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-11-4-8-3-9(5-11)7-12(2,6-8)10(11)13/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyladamantan-2-one?
1,3-dimethyladamantan-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyladamantan-2-one is sourced from PubChem (CID 12561793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).