1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane

C13H20 — CID 54431408

IUPAC1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane
SMILESCC12CC3CC4(C)CC(C)(C1)C34C2
InChIInChI=1S/C13H20/c1-10-4-9-5-11(2)8-12(3,6-10)13(9,11)7-10/h9H,4-8H2,1-3H3
InChIKeyWHSQXUUEQXELLI-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.61
Rot. Bonds

About 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane

1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane (PubChem CID 54431408) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane.

Molecular Properties

Compound Name1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane
PubChem CID54431408
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane
SMILESCC12CC3CC4(C)CC(C)(C1)C34C2
InChIInChI=1S/C13H20/c1-10-4-9-5-11(2)8-12(3,6-10)13(9,11)7-10/h9H,4-8H2,1-3H3
InChIKeyWHSQXUUEQXELLI-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane?
The IUPAC name of 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane (CID 54431408) is 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane.
What is the SMILES notation for 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane?
The canonical SMILES for 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane is CC12CC3CC4(C)CC(C)(C1)C34C2.
What is the InChIKey of 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane?
The InChIKey is WHSQXUUEQXELLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10-4-9-5-11(2)8-12(3,6-10)13(9,11)7-10/h9H,4-8H2,1-3H3.
What are the key properties of 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane?
1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane has a molecular weight of 176.30 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 1,3,5-trimethyltetracyclo[5.2.1.03,8.05,8]decane is sourced from PubChem (CID 54431408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).