dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate

C15H20O6 — CID 90367564

IUPACdimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCOC(=O)CC1(C)C(C(=O)OC)=CC(C)C=C1C(=O)OC
InChIInChI=1S/C15H20O6/c1-9-6-10(13(17)20-4)15(2,8-12(16)19-3)11(7-9)14(18)21-5/h6-7,9H,8H2,1-5H3
InChIKeyOQHJANNKCUMJDK-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.40
Rot. Bonds4

About dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate

dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 90367564) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
PubChem CID90367564
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCOC(=O)CC1(C)C(C(=O)OC)=CC(C)C=C1C(=O)OC
InChIInChI=1S/C15H20O6/c1-9-6-10(13(17)20-4)15(2,8-12(16)19-3)11(7-9)14(18)21-5/h6-7,9H,8H2,1-5H3
InChIKeyOQHJANNKCUMJDK-UHFFFAOYSA-N
XLogP1.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate (CID 90367564) is dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate is COC(=O)CC1(C)C(C(=O)OC)=CC(C)C=C1C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
The InChIKey is OQHJANNKCUMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9-6-10(13(17)20-4)15(2,8-12(16)19-3)11(7-9)14(18)21-5/h6-7,9H,8H2,1-5H3.
What are the key properties of dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate?
dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 90367564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).