tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione

C13H16O2 — CID 72760643

IUPACtricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
SMILESO=C1C=C2CCCC23CCCCC1C3=O
InChIInChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2
InChIKeyBZPOUMLWPVWMEM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.43
Rot. Bonds

About tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione

tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione (PubChem CID 72760643) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione.

Molecular Properties

Compound Nametricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
PubChem CID72760643
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nametricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
SMILESO=C1C=C2CCCC23CCCCC1C3=O
InChIInChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2
InChIKeyBZPOUMLWPVWMEM-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The IUPAC name of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione (CID 72760643) is tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione.
What is the SMILES notation for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The canonical SMILES for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione is O=C1C=C2CCCC23CCCCC1C3=O.
What is the InChIKey of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The InChIKey is BZPOUMLWPVWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2.
What are the key properties of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione has a molecular weight of 204.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione is sourced from PubChem (CID 72760643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).