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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Related Compounds

Dimethyl Fumarate
CID 637568
Dimethyl maleate
CID 5271565
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
2-Butenoic acid, ethyl ester
CID 12191
Allyl sorbate
CID 6435833
Diallyl maleate
CID 5354266

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).