methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate

C11H12O4 — CID 21488848

IUPACmethyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1C(=O)C=C(C(=O)OC)CC1=O
InChIInChI=1S/C11H12O4/c1-3-4-8-9(12)5-7(6-10(8)13)11(14)15-2/h3,5,8H,1,4,6H2,2H3
InChIKeyZBOUUQXCGKRVHI-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.82
Rot. Bonds3

About methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate

methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate (PubChem CID 21488848) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate
PubChem CID21488848
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate
SMILESC=CCC1C(=O)C=C(C(=O)OC)CC1=O
InChIInChI=1S/C11H12O4/c1-3-4-8-9(12)5-7(6-10(8)13)11(14)15-2/h3,5,8H,1,4,6H2,2H3
InChIKeyZBOUUQXCGKRVHI-UHFFFAOYSA-N
XLogP0.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate?
The IUPAC name of methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate (CID 21488848) is methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate is C=CCC1C(=O)C=C(C(=O)OC)CC1=O.
What is the InChIKey of methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate?
The InChIKey is ZBOUUQXCGKRVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-4-8-9(12)5-7(6-10(8)13)11(14)15-2/h3,5,8H,1,4,6H2,2H3.
What are the key properties of methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate?
methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dioxo-4-prop-2-enylcyclohexene-1-carboxylate is sourced from PubChem (CID 21488848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).