dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate

C16H24O7 — CID 10426635

IUPACdimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CO)(C/C=C(\C)COC(C)=O)C(=O)OC
InChIInChI=1S/C16H24O7/c1-12(11-23-13(2)18)7-9-16(14(19)21-3,15(20)22-4)8-5-6-10-17/h5-7,17H,8-11H2,1-4H3/b6-5+,12-7+
InChIKeyVGMFZTPBHCUBAP-DVIJZSFDSA-N
MW328.36 g/mol
LogP1.16
Rot. Bonds9

About dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate

dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate (PubChem CID 10426635) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
PubChem CID10426635
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namedimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CO)(C/C=C(\C)COC(C)=O)C(=O)OC
InChIInChI=1S/C16H24O7/c1-12(11-23-13(2)18)7-9-16(14(19)21-3,15(20)22-4)8-5-6-10-17/h5-7,17H,8-11H2,1-4H3/b6-5+,12-7+
InChIKeyVGMFZTPBHCUBAP-DVIJZSFDSA-N
XLogP1.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.16
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-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2,2-bis[(Z)-3-methylpent-2-en-4-ynyl]propanedioate
CID 154710908
4-hydroxybut-2-enyl acetate
CID 54073989
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
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
methyl (Z)-2-amino-7-hydroxy-2-methylhept-4-enoate
CID 58606445
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate (CID 10426635) is dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate is COC(=O)C(C/C=C/CO)(C/C=C(\C)COC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
The InChIKey is VGMFZTPBHCUBAP-DVIJZSFDSA-N. The full InChI is InChI=1S/C16H24O7/c1-12(11-23-13(2)18)7-9-16(14(19)21-3,15(20)22-4)8-5-6-10-17/h5-7,17H,8-11H2,1-4H3/b6-5+,12-7+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate has a molecular weight of 328.36 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxy-3-methylbut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate is sourced from PubChem (CID 10426635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).