methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate

C9H12O4 — CID 15981707

IUPACmethyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\COC(C)=O
InChIInChI=1S/C9H12O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-6H,7H2,1-2H3/b5-3+,6-4-
InChIKeyVDGPQLGQAQOBHT-UZNMPDEFSA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds4

About methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate

methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate (PubChem CID 15981707) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate
PubChem CID15981707
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate
SMILESCOC(=O)/C=C\C=C\COC(C)=O
InChIInChI=1S/C9H12O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-6H,7H2,1-2H3/b5-3+,6-4-
InChIKeyVDGPQLGQAQOBHT-UZNMPDEFSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,4E)-6-acetyloxyhexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate (CID 15981707) is methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate is COC(=O)/C=C\C=C\COC(C)=O.
What is the InChIKey of methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate?
The InChIKey is VDGPQLGQAQOBHT-UZNMPDEFSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-6H,7H2,1-2H3/b5-3+,6-4-.
What are the key properties of methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate?
methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-6-acetyloxyhexa-2,4-dienoate is sourced from PubChem (CID 15981707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).