cyclohexane-1,2-dione;phenyl carbonate

C13H13O5- — CID 21326800

IUPACcyclohexane-1,2-dione;phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.O=C1CCCCC1=O
InChIInChI=1S/C7H6O3.C6H8O2/c8-7(9)10-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h1-5H,(H,8,9);1-4H2/p-1
InChIKeyAVEWAQNJAWDUBQ-UHFFFAOYSA-M
MW249.24 g/mol
LogP1.11
Rot. Bonds1

About cyclohexane-1,2-dione;phenyl carbonate

cyclohexane-1,2-dione;phenyl carbonate (PubChem CID 21326800) has the molecular formula C13H13O5- and a molecular weight of 249.24 g/mol. Its IUPAC name is cyclohexane-1,2-dione;phenyl carbonate.

Molecular Properties

Compound Namecyclohexane-1,2-dione;phenyl carbonate
PubChem CID21326800
Molecular FormulaC13H13O5-
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namecyclohexane-1,2-dione;phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.O=C1CCCCC1=O
InChIInChI=1S/C7H6O3.C6H8O2/c8-7(9)10-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h1-5H,(H,8,9);1-4H2/p-1
InChIKeyAVEWAQNJAWDUBQ-UHFFFAOYSA-M
XLogP1.11
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dione;phenyl carbonate?
The IUPAC name of cyclohexane-1,2-dione;phenyl carbonate (CID 21326800) is cyclohexane-1,2-dione;phenyl carbonate.
What is the SMILES notation for cyclohexane-1,2-dione;phenyl carbonate?
The canonical SMILES for cyclohexane-1,2-dione;phenyl carbonate is O=C([O-])Oc1ccccc1.O=C1CCCCC1=O.
What is the InChIKey of cyclohexane-1,2-dione;phenyl carbonate?
The InChIKey is AVEWAQNJAWDUBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C6H8O2/c8-7(9)10-6-4-2-1-3-5-6;7-5-3-1-2-4-6(5)8/h1-5H,(H,8,9);1-4H2/p-1.
What are the key properties of cyclohexane-1,2-dione;phenyl carbonate?
cyclohexane-1,2-dione;phenyl carbonate has a molecular weight of 249.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dione;phenyl carbonate is sourced from PubChem (CID 21326800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).