methyl 6-oxocyclohexa-2,4-diene-1-carboxylate

C8H8O3 — CID 70231299

IUPACmethyl 6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1=O
InChIInChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,1H3
InChIKeyBRUPFSYSADWFHL-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.47
Rot. Bonds1

About methyl 6-oxocyclohexa-2,4-diene-1-carboxylate

methyl 6-oxocyclohexa-2,4-diene-1-carboxylate (PubChem CID 70231299) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl 6-oxocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxocyclohexa-2,4-diene-1-carboxylate
PubChem CID70231299
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Namemethyl 6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1=O
InChIInChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,1H3
InChIKeyBRUPFSYSADWFHL-UHFFFAOYSA-N
XLogP0.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-oxocyclohexa-2,4-diene-1-carboxylate (CID 70231299) is methyl 6-oxocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-oxocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-oxocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1=O.
What is the InChIKey of methyl 6-oxocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is BRUPFSYSADWFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-6H,1H3.
What are the key properties of methyl 6-oxocyclohexa-2,4-diene-1-carboxylate?
methyl 6-oxocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 152.15 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70231299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).