1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate

C12H14O6 — CID 67700062

IUPAC1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CCC(=O)C1C(=O)OC
InChIInChI=1S/C12H14O6/c1-3-6-18-12(16)10-8(14)5-4-7(13)9(10)11(15)17-2/h3,9-10H,1,4-6H2,2H3
InChIKeyOYBFBCXEVDKHLD-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.05
Rot. Bonds4

About 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate

1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate (PubChem CID 67700062) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
PubChem CID67700062
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CCC(=O)C1C(=O)OC
InChIInChI=1S/C12H14O6/c1-3-6-18-12(16)10-8(14)5-4-7(13)9(10)11(15)17-2/h3,9-10H,1,4-6H2,2H3
InChIKeyOYBFBCXEVDKHLD-UHFFFAOYSA-N
XLogP0.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
CID 131850473
cis-(1S,2R)-3-oxo-2-prop-2-enoxycarbonylcyclopentane-1-carboxylic acid
CID 139699207
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
prop-2-enyl 5-oxopyrrolidine-2-carboxylate
CID 14038126
prop-2-enyl 3-oxooxetane-2-carboxylate
CID 175402540
prop-2-enyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102356998
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
2,5-dioxo-4-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 70508828
prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
CID 24767237
prop-2-enyl 3-methoxy-2-oxocyclohexane-1-carboxylate
CID 10899921
prop-2-enyl 2-oxopyrrolidine-3-carboxylate
CID 70598263
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate (CID 67700062) is 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1C(=O)CCC(=O)C1C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate?
The InChIKey is OYBFBCXEVDKHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-3-6-18-12(16)10-8(14)5-4-7(13)9(10)11(15)17-2/h3,9-10H,1,4-6H2,2H3.
What are the key properties of 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate?
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67700062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).