methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate

C10H12O4 — CID 14482966

IUPACmethyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C(C)C1=O
InChIInChI=1S/C10H12O4/c1-6-4-7(11)5-10(2,8(6)12)9(13)14-3/h4H,5H2,1-3H3
InChIKeyVXKHWVICKAGVAF-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.65
Rot. Bonds1

About methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate

methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate (PubChem CID 14482966) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
PubChem CID14482966
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=C(C)C1=O
InChIInChI=1S/C10H12O4/c1-6-4-7(11)5-10(2,8(6)12)9(13)14-3/h4H,5H2,1-3H3
InChIKeyVXKHWVICKAGVAF-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.65
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

Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
Dimethyl 2-(4-methylpent-3-enyl)-2-(2-oxopropyl)propanedioate
CID 11323184
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
Diethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
CID 12166414
Ethyl 1,4-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12634562
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
CID 14015465
(1,3-Dimethyl-2,5-dioxocyclohex-3-en-1-yl)methyl acetate
CID 14015468
Ethyl 3-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 16099663
Dimethyl 5-oxocyclohex-3-ene-1,1-dicarboxylate
CID 42605208

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate (CID 14482966) is methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC(=O)C=C(C)C1=O.
What is the InChIKey of methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
The InChIKey is VXKHWVICKAGVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-4-7(11)5-10(2,8(6)12)9(13)14-3/h4H,5H2,1-3H3.
What are the key properties of methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate?
methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2,5-dioxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14482966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).