1,3,6-trimethyladamantane

C13H22 — CID 595938

IUPAC1,3,6-trimethyladamantane
SMILESCC1C2CC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C13H22/c1-9-10-4-12(2)5-11(9)7-13(3,6-10)8-12/h9-11H,4-8H2,1-3H3
InChIKeyNTCDHPNMXULVMK-UHFFFAOYSA-N
MW178.32 g/mol
LogP3.86
Rot. Bonds

About 1,3,6-trimethyladamantane

1,3,6-trimethyladamantane (PubChem CID 595938) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1,3,6-trimethyladamantane.

Molecular Properties

Compound Name1,3,6-trimethyladamantane
PubChem CID595938
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1,3,6-trimethyladamantane
SMILESCC1C2CC3(C)CC1CC(C)(C2)C3
InChIInChI=1S/C13H22/c1-9-10-4-12(2)5-11(9)7-13(3,6-10)8-12/h9-11H,4-8H2,1-3H3
InChIKeyNTCDHPNMXULVMK-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyladamantane?
The IUPAC name of 1,3,6-trimethyladamantane (CID 595938) is 1,3,6-trimethyladamantane.
What is the SMILES notation for 1,3,6-trimethyladamantane?
The canonical SMILES for 1,3,6-trimethyladamantane is CC1C2CC3(C)CC1CC(C)(C2)C3.
What is the InChIKey of 1,3,6-trimethyladamantane?
The InChIKey is NTCDHPNMXULVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9-10-4-12(2)5-11(9)7-13(3,6-10)8-12/h9-11H,4-8H2,1-3H3.
What are the key properties of 1,3,6-trimethyladamantane?
1,3,6-trimethyladamantane has a molecular weight of 178.32 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyladamantane is sourced from PubChem (CID 595938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).