Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

C10H14O4 — CID 101027

IUPACmethyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC1(CC(=O)CC(=O)C1C(=O)OC)C
InChIInChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3
InChIKeySVEBLMFGANLNNQ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.90
Rot. Bonds2

About Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate (PubChem CID 101027) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound NameMethyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
PubChem CID101027
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC1(CC(=O)CC(=O)C1C(=O)OC)C
InChIInChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3
InChIKeySVEBLMFGANLNNQ-UHFFFAOYSA-N
XLogP0.90
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity290

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate?
The IUPAC name of Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate (CID 101027) is methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate?
The canonical SMILES for Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate is CC1(CC(=O)CC(=O)C1C(=O)OC)C.
What is the InChIKey of Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate?
The InChIKey is SVEBLMFGANLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3.
What are the key properties of Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate?
Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate is sourced from PubChem (CID 101027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).