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

C10H12O3 — CID 10965121

IUPACmethyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C=CC1=O
InChIInChI=1S/C10H12O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h4-6H,1-3H3
InChIKeyWJUBXRCGKAIXAC-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.25
Rot. Bonds1

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

methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 10965121) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
PubChem CID10965121
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C=CC1=O
InChIInChI=1S/C10H12O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h4-6H,1-3H3
InChIKeyWJUBXRCGKAIXAC-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10705786
methyl 3-[2-(2-bromothiophen-3-yl)ethyl]-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 11024663
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 12754796
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
CID 4651737
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
CID 143834378
methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
CID 156537382
methyl 3-(4,5-diphenylimidazol-2-ylidene)-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 70808052
methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 143821368
methyl 2-(1-methyl-4-oxocyclopent-2-en-1-yl)acetate
CID 13163800
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71215345

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate (CID 10965121) is methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(C)(C)C=CC1=O.
What is the InChIKey of methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is WJUBXRCGKAIXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h4-6H,1-3H3.
What are the key properties of methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate?
methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-6-oxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 10965121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).