methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate

C9H10O3 — CID 123992707

IUPACmethyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C)C=CC1=O
InChIInChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,7H,1-2H3
InChIKeyMRLNOLBAAOEGAY-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.86
Rot. Bonds1

About methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate

methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate (PubChem CID 123992707) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
PubChem CID123992707
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(C)C=CC1=O
InChIInChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,7H,1-2H3
InChIKeyMRLNOLBAAOEGAY-UHFFFAOYSA-N
XLogP0.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.86
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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Related Compounds

methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl 4-oxo-3H-pyridine-3-carboxylate
CID 70478901
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670722
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
methyl 3-oxofuran-2-carboxylate
CID 141008195
methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate
CID 90470554
6-methoxy-3-methylcyclohexa-2,4-dien-1-ol
CID 89265152
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate
CID 72747594
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate (CID 123992707) is methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(C)C=CC1=O.
What is the InChIKey of methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is MRLNOLBAAOEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,7H,1-2H3.
What are the key properties of methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate?
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123992707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).