methyl 2,4-dioxocyclohexane-1-carboxylate

C8H10O4 — CID 54185226

IUPACmethyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h6H,2-4H2,1H3
InChIKeyPEQFBUGHMVMBJG-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.10
Rot. Bonds1

About methyl 2,4-dioxocyclohexane-1-carboxylate

methyl 2,4-dioxocyclohexane-1-carboxylate (PubChem CID 54185226) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2,4-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dioxocyclohexane-1-carboxylate
PubChem CID54185226
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(=O)CC1=O
InChIInChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h6H,2-4H2,1H3
InChIKeyPEQFBUGHMVMBJG-UHFFFAOYSA-N
XLogP0.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.10
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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Related Compounds

ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
CID 71336959
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
methyl 4-ethenyl-2-oxocyclohexane-1-carboxylate
CID 118992812
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl (2Z)-2-(dimethylaminomethylidene)-3-oxocyclopentane-1-carboxylate
CID 119053628
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4-dioxocyclohexane-1-carboxylate (CID 54185226) is methyl 2,4-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4-dioxocyclohexane-1-carboxylate is COC(=O)C1CCC(=O)CC1=O.
What is the InChIKey of methyl 2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is PEQFBUGHMVMBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h6H,2-4H2,1H3.
What are the key properties of methyl 2,4-dioxocyclohexane-1-carboxylate?
methyl 2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 54185226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).