diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate

C14H22O6 — CID 101152407

IUPACdiethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C/C=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-18-12(16)14(4,13(17)19-6-2)9-7-8-10-20-11(3)15/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyYUDQJCFYFMSEFK-BQYQJAHWSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds8

About diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate

diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate (PubChem CID 101152407) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
PubChem CID101152407
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namediethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C/C=C/COC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-18-12(16)14(4,13(17)19-6-2)9-7-8-10-20-11(3)15/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyYUDQJCFYFMSEFK-BQYQJAHWSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 44514812
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(E)-4-hydroxybut-2-enyl]propanedioate
CID 10425768
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
4-hydroxybut-2-enyl acetate
CID 54073989
4-ethoxypenta-2,4-dienyl acetate
CID 123296017
ethyl (2R)-2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
CID 87388198
ethyl 2,2-dimethyldeca-4,8-dienoate
CID 141012028

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate (CID 101152407) is diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate is CCOC(=O)C(C)(C/C=C/COC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate?
The InChIKey is YUDQJCFYFMSEFK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-18-12(16)14(4,13(17)19-6-2)9-7-8-10-20-11(3)15/h7-8H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate?
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 101152407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).