dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate

C10H12O6 — CID 142217658

IUPACdimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)C(=O)CC1=O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h5-6H,3-4H2,1-2H3
InChIKeyTZQYZLHKRCSXQR-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.50
Rot. Bonds2

About dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate

dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate (PubChem CID 142217658) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
PubChem CID142217658
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)C(=O)CC1=O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h5-6H,3-4H2,1-2H3
InChIKeyTZQYZLHKRCSXQR-UHFFFAOYSA-N
XLogP-0.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate (CID 142217658) is dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(=O)OC)C(=O)CC1=O.
What is the InChIKey of dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate?
The InChIKey is TZQYZLHKRCSXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate?
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 142217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).