diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate

C12H20O4 — CID 92524239

IUPACdiethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
SMILESC/C=C(/C)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-6-9(4)12(5,10(13)15-7-2)11(14)16-8-3/h6H,7-8H2,1-5H3/b9-6-
InChIKeyDSHUXZAYERSRTC-TWGQIWQCSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds5

About diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate

diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate (PubChem CID 92524239) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
PubChem CID92524239
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
SMILESC/C=C(/C)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-6-9(4)12(5,10(13)15-7-2)11(14)16-8-3/h6H,7-8H2,1-5H3/b9-6-
InChIKeyDSHUXZAYERSRTC-TWGQIWQCSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate (CID 92524239) is diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate is C/C=C(/C)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate?
The InChIKey is DSHUXZAYERSRTC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-9(4)12(5,10(13)15-7-2)11(14)16-8-3/h6H,7-8H2,1-5H3/b9-6-.
What are the key properties of diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate?
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 5 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-en-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 92524239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).