dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate

C15H22O7 — CID 10425768

IUPACdimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\COC(C)=O)(C/C=C/CO)C(=O)OC
InChIInChI=1S/C15H22O7/c1-12(17)22-11-7-5-9-15(13(18)20-2,14(19)21-3)8-4-6-10-16/h4-7,16H,8-11H2,1-3H3/b6-4+,7-5-
InChIKeyIJSTVTITUVOGPP-GUBXDBFYSA-N
MW314.33 g/mol
LogP0.77
Rot. Bonds9

About dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate

dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 10425768) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID10425768
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namedimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C\COC(C)=O)(C/C=C/CO)C(=O)OC
InChIInChI=1S/C15H22O7/c1-12(17)22-11-7-5-9-15(13(18)20-2,14(19)21-3)8-4-6-10-16/h4-7,16H,8-11H2,1-3H3/b6-4+,7-5-
InChIKeyIJSTVTITUVOGPP-GUBXDBFYSA-N
XLogP0.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10426635
4-hydroxybut-2-enyl acetate
CID 54073989
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(E)-4-ethoxycarbonyloxybut-2-enyl]-2-(3-oxobutyl)propanedioate
CID 102477970
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 10425768) is dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate is COC(=O)C(C/C=C\COC(C)=O)(C/C=C/CO)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is IJSTVTITUVOGPP-GUBXDBFYSA-N. The full InChI is InChI=1S/C15H22O7/c1-12(17)22-11-7-5-9-15(13(18)20-2,14(19)21-3)8-4-6-10-16/h4-7,16H,8-11H2,1-3H3/b6-4+,7-5-.
What are the key properties of dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 314.33 g/mol, XLogP of 0.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 10425768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).