(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate

C12H17ClO4 — CID 14810167

IUPAC(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate
SMILESCOC1=CC(=O)C(OC(=O)C(C)Cl)C(C)(C)C1
InChIInChI=1S/C12H17ClO4/c1-7(13)11(15)17-10-9(14)5-8(16-4)6-12(10,2)3/h5,7,10H,6H2,1-4H3
InChIKeyJXKCFOHMCCKEMM-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.05
Rot. Bonds3

About (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate

(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate (PubChem CID 14810167) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate.

Molecular Properties

Compound Name(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate
PubChem CID14810167
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Name(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate
SMILESCOC1=CC(=O)C(OC(=O)C(C)Cl)C(C)(C)C1
InChIInChI=1S/C12H17ClO4/c1-7(13)11(15)17-10-9(14)5-8(16-4)6-12(10,2)3/h5,7,10H,6H2,1-4H3
InChIKeyJXKCFOHMCCKEMM-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.05
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-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate?
The IUPAC name of (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate (CID 14810167) is (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate.
What is the SMILES notation for (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate?
The canonical SMILES for (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate is COC1=CC(=O)C(OC(=O)C(C)Cl)C(C)(C)C1.
What is the InChIKey of (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate?
The InChIKey is JXKCFOHMCCKEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-7(13)11(15)17-10-9(14)5-8(16-4)6-12(10,2)3/h5,7,10H,6H2,1-4H3.
What are the key properties of (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate?
(4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate has a molecular weight of 260.72 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl) 2-chloropropanoate is sourced from PubChem (CID 14810167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).