(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate

C15H16O3 — CID 10421919

IUPAC(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate
SMILESCC(=O)OC12C(=O)CCCCC1c1ccccc12
InChIInChI=1S/C15H16O3/c1-10(16)18-15-12-7-3-2-6-11(12)13(15)8-4-5-9-14(15)17/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyKKFDRNKYFZDDBH-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.69
Rot. Bonds1

About (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate

(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate (PubChem CID 10421919) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate.

Molecular Properties

Compound Name(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate
PubChem CID10421919
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate
SMILESCC(=O)OC12C(=O)CCCCC1c1ccccc12
InChIInChI=1S/C15H16O3/c1-10(16)18-15-12-7-3-2-6-11(12)13(15)8-4-5-9-14(15)17/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyKKFDRNKYFZDDBH-UHFFFAOYSA-N
XLogP2.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate?
The IUPAC name of (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate (CID 10421919) is (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate.
What is the SMILES notation for (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate?
The canonical SMILES for (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate is CC(=O)OC12C(=O)CCCCC1c1ccccc12.
What is the InChIKey of (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate?
The InChIKey is KKFDRNKYFZDDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-10(16)18-15-12-7-3-2-6-11(12)13(15)8-4-5-9-14(15)17/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate?
(13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate has a molecular weight of 244.29 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13-oxo-1-tricyclo[6.5.0.02,7]trideca-2,4,6-trienyl) acetate is sourced from PubChem (CID 10421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).