4-(3-chloro-5-ethylphenyl)oxane-2,6-dione

C13H13ClO3 — CID 176947377

IUPAC4-(3-chloro-5-ethylphenyl)oxane-2,6-dione
SMILESCCc1cc(Cl)cc(C2CC(=O)OC(=O)C2)c1
InChIInChI=1S/C13H13ClO3/c1-2-8-3-9(5-11(14)4-8)10-6-12(15)17-13(16)7-10/h3-5,10H,2,6-7H2,1H3
InChIKeyHHROHSGMMTXDGY-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.85
Rot. Bonds2

About 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione

4-(3-chloro-5-ethylphenyl)oxane-2,6-dione (PubChem CID 176947377) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione.

Molecular Properties

Compound Name4-(3-chloro-5-ethylphenyl)oxane-2,6-dione
PubChem CID176947377
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name4-(3-chloro-5-ethylphenyl)oxane-2,6-dione
SMILESCCc1cc(Cl)cc(C2CC(=O)OC(=O)C2)c1
InChIInChI=1S/C13H13ClO3/c1-2-8-3-9(5-11(14)4-8)10-6-12(15)17-13(16)7-10/h3-5,10H,2,6-7H2,1H3
InChIKeyHHROHSGMMTXDGY-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.85
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-(3-chloro-5-ethylphenyl)oxane-2,6-dione?
The IUPAC name of 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione (CID 176947377) is 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione.
What is the SMILES notation for 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione?
The canonical SMILES for 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione is CCc1cc(Cl)cc(C2CC(=O)OC(=O)C2)c1.
What is the InChIKey of 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione?
The InChIKey is HHROHSGMMTXDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-2-8-3-9(5-11(14)4-8)10-6-12(15)17-13(16)7-10/h3-5,10H,2,6-7H2,1H3.
What are the key properties of 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione?
4-(3-chloro-5-ethylphenyl)oxane-2,6-dione has a molecular weight of 252.70 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethylphenyl)oxane-2,6-dione is sourced from PubChem (CID 176947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).