methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate

C11H16O5 — CID 134918347

IUPACmethyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate
SMILESCOC(=O)C(OC)(OC)C1=CC(=O)CCC1
InChIInChI=1S/C11H16O5/c1-14-10(13)11(15-2,16-3)8-5-4-6-9(12)7-8/h7H,4-6H2,1-3H3
InChIKeyIKMSJUXZENMEDO-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds4

About methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate

methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate (PubChem CID 134918347) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate
PubChem CID134918347
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate
SMILESCOC(=O)C(OC)(OC)C1=CC(=O)CCC1
InChIInChI=1S/C11H16O5/c1-14-10(13)11(15-2,16-3)8-5-4-6-9(12)7-8/h7H,4-6H2,1-3H3
InChIKeyIKMSJUXZENMEDO-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate?
The IUPAC name of methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate (CID 134918347) is methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate.
What is the SMILES notation for methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate?
The canonical SMILES for methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate is COC(=O)C(OC)(OC)C1=CC(=O)CCC1.
What is the InChIKey of methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate?
The InChIKey is IKMSJUXZENMEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-14-10(13)11(15-2,16-3)8-5-4-6-9(12)7-8/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate?
methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate is sourced from PubChem (CID 134918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).