2-phenacyloxycyclohepta-2,4,6-trien-1-one

C15H12O3 — CID 12950335

IUPAC2-phenacyloxycyclohepta-2,4,6-trien-1-one
SMILESO=C(COc1cccccc1=O)c1ccccc1
InChIInChI=1S/C15H12O3/c16-13-9-5-2-6-10-15(13)18-11-14(17)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUJDSFPNTKNDAMY-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.31
Rot. Bonds4

About 2-phenacyloxycyclohepta-2,4,6-trien-1-one

2-phenacyloxycyclohepta-2,4,6-trien-1-one (PubChem CID 12950335) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-phenacyloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-phenacyloxycyclohepta-2,4,6-trien-1-one
PubChem CID12950335
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name2-phenacyloxycyclohepta-2,4,6-trien-1-one
SMILESO=C(COc1cccccc1=O)c1ccccc1
InChIInChI=1S/C15H12O3/c16-13-9-5-2-6-10-15(13)18-11-14(17)12-7-3-1-4-8-12/h1-10H,11H2
InChIKeyUJDSFPNTKNDAMY-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenacyloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-phenacyloxycyclohepta-2,4,6-trien-1-one (CID 12950335) is 2-phenacyloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-phenacyloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-phenacyloxycyclohepta-2,4,6-trien-1-one is O=C(COc1cccccc1=O)c1ccccc1.
What is the InChIKey of 2-phenacyloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is UJDSFPNTKNDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-13-9-5-2-6-10-15(13)18-11-14(17)12-7-3-1-4-8-12/h1-10H,11H2.
What are the key properties of 2-phenacyloxycyclohepta-2,4,6-trien-1-one?
2-phenacyloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 240.26 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacyloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12950335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).