methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate

C12H14O6 — CID 162966475

IUPACmethyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
SMILESCOC(=O)C=C/C=C(/C=O)[C@H](OC(C)=O)C(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4-7,12H,1-3H3/b6-4?,10-5-/t12-/m1/s1
InChIKeyZDTIBPQJDROEEG-WSIDIJOVSA-N
MW254.24 g/mol
LogP0.36
Rot. Bonds6

About methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate

methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate (PubChem CID 162966475) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
PubChem CID162966475
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namemethyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate
SMILESCOC(=O)C=C/C=C(/C=O)[C@H](OC(C)=O)C(C)=O
InChIInChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4-7,12H,1-3H3/b6-4?,10-5-/t12-/m1/s1
InChIKeyZDTIBPQJDROEEG-WSIDIJOVSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate?
The IUPAC name of methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate (CID 162966475) is methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate.
What is the SMILES notation for methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate?
The canonical SMILES for methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate is COC(=O)C=C/C=C(/C=O)[C@H](OC(C)=O)C(C)=O.
What is the InChIKey of methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate?
The InChIKey is ZDTIBPQJDROEEG-WSIDIJOVSA-N. The full InChI is InChI=1S/C12H14O6/c1-8(14)12(18-9(2)15)10(7-13)5-4-6-11(16)17-3/h4-7,12H,1-3H3/b6-4?,10-5-/t12-/m1/s1.
What are the key properties of methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate?
methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate has a molecular weight of 254.24 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,6S)-6-acetyloxy-5-formyl-7-oxoocta-2,4-dienoate is sourced from PubChem (CID 162966475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).