4-(4-chloro-2-methylphenyl)oxane-2,6-dione

C12H11ClO3 — CID 86662457

IUPAC4-(4-chloro-2-methylphenyl)oxane-2,6-dione
SMILESCc1cc(Cl)ccc1C1CC(=O)OC(=O)C1
InChIInChI=1S/C12H11ClO3/c1-7-4-9(13)2-3-10(7)8-5-11(14)16-12(15)6-8/h2-4,8H,5-6H2,1H3
InChIKeyUNRUZWXLGSQXBN-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.60
Rot. Bonds1

About 4-(4-chloro-2-methylphenyl)oxane-2,6-dione

4-(4-chloro-2-methylphenyl)oxane-2,6-dione (PubChem CID 86662457) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)oxane-2,6-dione
PubChem CID86662457
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name4-(4-chloro-2-methylphenyl)oxane-2,6-dione
SMILESCc1cc(Cl)ccc1C1CC(=O)OC(=O)C1
InChIInChI=1S/C12H11ClO3/c1-7-4-9(13)2-3-10(7)8-5-11(14)16-12(15)6-8/h2-4,8H,5-6H2,1H3
InChIKeyUNRUZWXLGSQXBN-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)oxane-2,6-dione?
The IUPAC name of 4-(4-chloro-2-methylphenyl)oxane-2,6-dione (CID 86662457) is 4-(4-chloro-2-methylphenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)oxane-2,6-dione?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)oxane-2,6-dione is Cc1cc(Cl)ccc1C1CC(=O)OC(=O)C1.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)oxane-2,6-dione?
The InChIKey is UNRUZWXLGSQXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-7-4-9(13)2-3-10(7)8-5-11(14)16-12(15)6-8/h2-4,8H,5-6H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenyl)oxane-2,6-dione?
4-(4-chloro-2-methylphenyl)oxane-2,6-dione has a molecular weight of 238.67 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)oxane-2,6-dione is sourced from PubChem (CID 86662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).