1,3-dimethyladamantane

C12H20 — CID 12800

IUPAC1,3-dimethyladamantane
SMILESCC12CC3CC(C1)CC(C)(C3)C2
InChIInChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChIKeyCWNOIUTVJRWADX-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.61
Rot. Bonds

About 1,3-dimethyladamantane

1,3-dimethyladamantane (PubChem CID 12800) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1,3-dimethyladamantane.

Molecular Properties

Compound Name1,3-dimethyladamantane
PubChem CID12800
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name1,3-dimethyladamantane
SMILESCC12CC3CC(C1)CC(C)(C3)C2
InChIInChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChIKeyCWNOIUTVJRWADX-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyladamantane?
The IUPAC name of 1,3-dimethyladamantane (CID 12800) is 1,3-dimethyladamantane.
What is the SMILES notation for 1,3-dimethyladamantane?
The canonical SMILES for 1,3-dimethyladamantane is CC12CC3CC(C1)CC(C)(C3)C2.
What is the InChIKey of 1,3-dimethyladamantane?
The InChIKey is CWNOIUTVJRWADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyladamantane?
1,3-dimethyladamantane has a molecular weight of 164.29 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyladamantane is sourced from PubChem (CID 12800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).