methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate

C12H14O6 — CID 123379292

IUPACmethyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate
SMILESCOC(=O)C=CCC(C(C)=O)=C(C=O)OC(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)10(5-4-6-12(16)17-3)11(7-13)18-9(2)15/h4,6-7H,5H2,1-3H3
InChIKeyJGDCUEANXAFPHW-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.71
Rot. Bonds6

About methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate

methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate (PubChem CID 123379292) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate
PubChem CID123379292
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate
SMILESCOC(=O)C=CCC(C(C)=O)=C(C=O)OC(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)10(5-4-6-12(16)17-3)11(7-13)18-9(2)15/h4,6-7H,5H2,1-3H3
InChIKeyJGDCUEANXAFPHW-UHFFFAOYSA-N
XLogP0.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 162966475
methyl (2Z,4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
CID 163195531
2-Methyl-4-oxo-4H-pyran-3-yl 2-methyl-pent-2-en-1-oate
CID 16206045
methyl (2Z,4E)-6(acetyloxy)-5-formyl-7-oxoocta-2,4-dienoate
CID 54589667
Maltol-2-methyl-2-pentenoate, (Z)-
CID 93484455
ethyl (E,6S)-6-methoxy-2-methyl-7-oxohept-2-enoate
CID 11506756
[(6E,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate
CID 50916013
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
methyl (Z)-2-methoxy-7-oxohept-2-enoate
CID 102146385
Crotonaldehyde.ethyl sorbate.(e,e)-2,4-hexadienal
CID 155804029
[(6Z,10E)-2,6,10-trimethyl-5,12-dioxododeca-2,6,10-trien-4-yl] acetate
CID 164668790
2-Methyl-4-oxo-4H-pyran-3-yl 3-methyl-2-butenoate
CID 16205864

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate?
The IUPAC name of methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate (CID 123379292) is methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate.
What is the SMILES notation for methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate?
The canonical SMILES for methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate is COC(=O)C=CCC(C(C)=O)=C(C=O)OC(C)=O.
What is the InChIKey of methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate?
The InChIKey is JGDCUEANXAFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-8(14)10(5-4-6-12(16)17-3)11(7-13)18-9(2)15/h4,6-7H,5H2,1-3H3.
What are the key properties of methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate?
methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate has a molecular weight of 254.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-6-acetyloxy-7-oxohepta-2,5-dienoate is sourced from PubChem (CID 123379292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).