5-phenyloxocane-2,8-dione

C13H14O3 — CID 83888033

IUPAC5-phenyloxocane-2,8-dione
SMILESO=C1CCC(c2ccccc2)CCC(=O)O1
InChIInChI=1S/C13H14O3/c14-12-8-6-11(7-9-13(15)16-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyVYWKQFOPJQTYQJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.41
Rot. Bonds1

About 5-phenyloxocane-2,8-dione

5-phenyloxocane-2,8-dione (PubChem CID 83888033) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-phenyloxocane-2,8-dione.

Molecular Properties

Compound Name5-phenyloxocane-2,8-dione
PubChem CID83888033
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-phenyloxocane-2,8-dione
SMILESO=C1CCC(c2ccccc2)CCC(=O)O1
InChIInChI=1S/C13H14O3/c14-12-8-6-11(7-9-13(15)16-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyVYWKQFOPJQTYQJ-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-phenyloxocane-2,8-dione?
The IUPAC name of 5-phenyloxocane-2,8-dione (CID 83888033) is 5-phenyloxocane-2,8-dione.
What is the SMILES notation for 5-phenyloxocane-2,8-dione?
The canonical SMILES for 5-phenyloxocane-2,8-dione is O=C1CCC(c2ccccc2)CCC(=O)O1.
What is the InChIKey of 5-phenyloxocane-2,8-dione?
The InChIKey is VYWKQFOPJQTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-8-6-11(7-9-13(15)16-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 5-phenyloxocane-2,8-dione?
5-phenyloxocane-2,8-dione has a molecular weight of 218.25 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyloxocane-2,8-dione is sourced from PubChem (CID 83888033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).