methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate

C11H14O6 — CID 15425723

IUPACmethyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)(OC)C(=O)C(OC)=C1
InChIInChI=1S/C11H14O6/c1-14-8-5-7(10(13)15-2)6-11(16-3,17-4)9(8)12/h5-6H,1-4H3
InChIKeyHMQCVRVAYFVJOP-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.19
Rot. Bonds4

About methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate

methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 15425723) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID15425723
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(OC)(OC)C(=O)C(OC)=C1
InChIInChI=1S/C11H14O6/c1-14-8-5-7(10(13)15-2)6-11(16-3,17-4)9(8)12/h5-6H,1-4H3
InChIKeyHMQCVRVAYFVJOP-UHFFFAOYSA-N
XLogP0.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 15425723) is methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(OC)(OC)C(=O)C(OC)=C1.
What is the InChIKey of methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is HMQCVRVAYFVJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-14-8-5-7(10(13)15-2)6-11(16-3,17-4)9(8)12/h5-6H,1-4H3.
What are the key properties of methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,5-trimethoxy-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 15425723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).