diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate

C12H20O4 — CID 11128052

IUPACdiethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate
SMILESC/C=C\CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-9-12(4,10(13)15-6-2)11(14)16-7-3/h5,8H,6-7,9H2,1-4H3/b8-5-
InChIKeyIQNYGXDWDROBQI-YVMONPNESA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds6

About diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate

diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate (PubChem CID 11128052) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate
PubChem CID11128052
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate
SMILESC/C=C\CC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-9-12(4,10(13)15-6-2)11(14)16-7-3/h5,8H,6-7,9H2,1-4H3/b8-5-
InChIKeyIQNYGXDWDROBQI-YVMONPNESA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Dimethyl diallylmalonate
CID 3084608
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
1-(Ethoxycarbonyl)cyclopent-3-ene-1-carboxylic acid
CID 24729733
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
4-Hexenoic acid, 2,2,5-trimethyl-, ethyl ester
CID 550341
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate (CID 11128052) is diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate is C/C=C\CC(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate?
The InChIKey is IQNYGXDWDROBQI-YVMONPNESA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-9-12(4,10(13)15-6-2)11(14)16-7-3/h5,8H,6-7,9H2,1-4H3/b8-5-.
What are the key properties of diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate?
diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-but-2-enyl]-2-methylpropanedioate is sourced from PubChem (CID 11128052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).