tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one

C13H14O — CID 5260406

IUPACtricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
SMILESO=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C13H14O/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11/h1-4,11-12H,5-8H2
InChIKeyCMCAOQYLMULHEZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.38
Rot. Bonds

About tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one

tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one (PubChem CID 5260406) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one.

Molecular Properties

Compound Nametricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
PubChem CID5260406
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Nametricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one
SMILESO=C1C2CCC1Cc1ccccc1C2
InChIInChI=1S/C13H14O/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11/h1-4,11-12H,5-8H2
InChIKeyCMCAOQYLMULHEZ-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The IUPAC name of tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one (CID 5260406) is tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one.
What is the SMILES notation for tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The canonical SMILES for tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one is O=C1C2CCC1Cc1ccccc1C2.
What is the InChIKey of tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
The InChIKey is CMCAOQYLMULHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c14-13-11-5-6-12(13)8-10-4-2-1-3-9(10)7-11/h1-4,11-12H,5-8H2.
What are the key properties of tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one?
tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one has a molecular weight of 186.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-one is sourced from PubChem (CID 5260406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).