dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate

C15H24O6 — CID 10859555

IUPACdimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C\COC(C)=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H24O6/c1-10(16)21-8-7-11(15(2,3)4)9-12(13(17)19-5)14(18)20-6/h7,12H,8-9H2,1-6H3/b11-7+
InChIKeyZDFSTKBPENQGCR-YRNVUSSQSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds6

About dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate

dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate (PubChem CID 10859555) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate
PubChem CID10859555
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namedimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C/C(=C\COC(C)=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C15H24O6/c1-10(16)21-8-7-11(15(2,3)4)9-12(13(17)19-5)14(18)20-6/h7,12H,8-9H2,1-6H3/b11-7+
InChIKeyZDFSTKBPENQGCR-YRNVUSSQSA-N
XLogP1.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
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

diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
CID 162413549
Geranyl isoheptanoate
CID 5352487
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847
2-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10857592
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
diethyl (3E)-3-ethylidene-4-propa-1,2-dienylcyclopentane-1,1-dicarboxylate
CID 10923888
diethyl (3E)-3-ethylidene-4-[(E)-prop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 11288997
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
CID 11780453
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate (CID 10859555) is dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate is COC(=O)C(C/C(=C\COC(C)=O)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate?
The InChIKey is ZDFSTKBPENQGCR-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H24O6/c1-10(16)21-8-7-11(15(2,3)4)9-12(13(17)19-5)14(18)20-6/h7,12H,8-9H2,1-6H3/b11-7+.
What are the key properties of dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate?
dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate has a molecular weight of 300.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate is sourced from PubChem (CID 10859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).