[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate

C13H16O6 — CID 57218398

IUPAC[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate
SMILESC=C(C(C)C(C)=O)C1(OC(C)=O)OC(=O)C=C1OC
InChIInChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3
InChIKeyMNZYWYKDSAVJSR-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.11
Rot. Bonds5

About [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate

[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate (PubChem CID 57218398) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate.

Molecular Properties

Compound Name[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate
PubChem CID57218398
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate
SMILESC=C(C(C)C(C)=O)C1(OC(C)=O)OC(=O)C=C1OC
InChIInChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3
InChIKeyMNZYWYKDSAVJSR-UHFFFAOYSA-N
XLogP1.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate?
The IUPAC name of [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate (CID 57218398) is [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate.
What is the SMILES notation for [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate?
The canonical SMILES for [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate is C=C(C(C)C(C)=O)C1(OC(C)=O)OC(=O)C=C1OC.
What is the InChIKey of [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate?
The InChIKey is MNZYWYKDSAVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(9(3)14)8(2)13(18-10(4)15)11(17-5)6-12(16)19-13/h6-7H,2H2,1,3-5H3.
What are the key properties of [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate?
[3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate has a molecular weight of 268.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate is sourced from PubChem (CID 57218398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).