tricyclo[4.1.1.02,5]octane

C8H12 — CID 556248

IUPACtricyclo[4.1.1.02,5]octane
SMILESC1C2CC1C1CCC21
InChIInChI=1S/C8H12/c1-2-8-6-3-5(4-6)7(1)8/h5-8H,1-4H2
InChIKeyOTJYGFDMTQLPSU-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.05
Rot. Bonds

About tricyclo[4.1.1.02,5]octane

tricyclo[4.1.1.02,5]octane (PubChem CID 556248) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is tricyclo[4.1.1.02,5]octane.

Molecular Properties

Compound Nametricyclo[4.1.1.02,5]octane
PubChem CID556248
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Nametricyclo[4.1.1.02,5]octane
SMILESC1C2CC1C1CCC21
InChIInChI=1S/C8H12/c1-2-8-6-3-5(4-6)7(1)8/h5-8H,1-4H2
InChIKeyOTJYGFDMTQLPSU-UHFFFAOYSA-N
XLogP2.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tricyclo[4.1.1.02,5]octane?
The IUPAC name of tricyclo[4.1.1.02,5]octane (CID 556248) is tricyclo[4.1.1.02,5]octane.
What is the SMILES notation for tricyclo[4.1.1.02,5]octane?
The canonical SMILES for tricyclo[4.1.1.02,5]octane is C1C2CC1C1CCC21.
What is the InChIKey of tricyclo[4.1.1.02,5]octane?
The InChIKey is OTJYGFDMTQLPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-2-8-6-3-5(4-6)7(1)8/h5-8H,1-4H2.
What are the key properties of tricyclo[4.1.1.02,5]octane?
tricyclo[4.1.1.02,5]octane has a molecular weight of 108.18 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[4.1.1.02,5]octane is sourced from PubChem (CID 556248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).