methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

C9H12O4 — CID 4661376

IUPACmethyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1C
InChIInChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3
InChIKeyYOELNWPMMURSQH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.34
Rot. Bonds1

About methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 4661376) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID4661376
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(=O)CC1C
InChIInChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3
InChIKeyYOELNWPMMURSQH-UHFFFAOYSA-N
XLogP0.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.34
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-methyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate (CID 4661376) is methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(=O)CC1C.
What is the InChIKey of methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is YOELNWPMMURSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3.
What are the key properties of methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate?
methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 4661376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).