ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate

C12H18O4 — CID 5054035

IUPACethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate
SMILESCCOC(=O)COC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O4/c1-4-15-11(14)8-16-10-5-9(13)6-12(2,3)7-10/h5H,4,6-8H2,1-3H3
InChIKeyLASWQVHOTADXQP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate

ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate (PubChem CID 5054035) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate
PubChem CID5054035
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate
SMILESCCOC(=O)COC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H18O4/c1-4-15-11(14)8-16-10-5-9(13)6-12(2,3)7-10/h5H,4,6-8H2,1-3H3
InChIKeyLASWQVHOTADXQP-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate?
The IUPAC name of ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate (CID 5054035) is ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate?
The canonical SMILES for ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate is CCOC(=O)COC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate?
The InChIKey is LASWQVHOTADXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-15-11(14)8-16-10-5-9(13)6-12(2,3)7-10/h5H,4,6-8H2,1-3H3.
What are the key properties of ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate?
ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxyacetate is sourced from PubChem (CID 5054035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).