(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate

C9H11ClO4 — CID 14810160

IUPAC(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate
SMILESCOC1=CC(=O)C(OC(=O)C(C)Cl)C1
InChIInChI=1S/C9H11ClO4/c1-5(10)9(12)14-8-4-6(13-2)3-7(8)11/h3,5,8H,4H2,1-2H3
InChIKeyOHHSYRNEAGMSDS-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.03
Rot. Bonds3

About (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate

(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate (PubChem CID 14810160) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate.

Molecular Properties

Compound Name(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate
PubChem CID14810160
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate
SMILESCOC1=CC(=O)C(OC(=O)C(C)Cl)C1
InChIInChI=1S/C9H11ClO4/c1-5(10)9(12)14-8-4-6(13-2)3-7(8)11/h3,5,8H,4H2,1-2H3
InChIKeyOHHSYRNEAGMSDS-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate?
The IUPAC name of (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate (CID 14810160) is (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate.
What is the SMILES notation for (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate?
The canonical SMILES for (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate is COC1=CC(=O)C(OC(=O)C(C)Cl)C1.
What is the InChIKey of (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate?
The InChIKey is OHHSYRNEAGMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4/c1-5(10)9(12)14-8-4-6(13-2)3-7(8)11/h3,5,8H,4H2,1-2H3.
What are the key properties of (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate?
(4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate has a molecular weight of 218.64 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-oxocyclopent-3-en-1-yl) 2-chloropropanoate is sourced from PubChem (CID 14810160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).