methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate

C12H14O5 — CID 70832173

IUPACmethyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC1=CC(C(=O)OC)=CC(=O)C1=O
InChIInChI=1S/C12H14O5/c1-3-4-5-17-10-7-8(12(15)16-2)6-9(13)11(10)14/h6-7H,3-5H2,1-2H3
InChIKeyFGMMZIZORKHELG-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.94
Rot. Bonds5

About methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate

methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 70832173) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
PubChem CID70832173
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
SMILESCCCCOC1=CC(C(=O)OC)=CC(=O)C1=O
InChIInChI=1S/C12H14O5/c1-3-4-5-17-10-7-8(12(15)16-2)6-9(13)11(10)14/h6-7H,3-5H2,1-2H3
InChIKeyFGMMZIZORKHELG-UHFFFAOYSA-N
XLogP0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate (CID 70832173) is methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is CCCCOC1=CC(C(=O)OC)=CC(=O)C1=O.
What is the InChIKey of methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is FGMMZIZORKHELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-4-5-17-10-7-8(12(15)16-2)6-9(13)11(10)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate?
methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70832173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).