dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate

C11H18O4 — CID 86620057

IUPACdimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
SMILESC/C=C/CC(CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-8-11(6-2,9(12)14-3)10(13)15-4/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyVANQIUGULFPHAE-FNORWQNLSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds5

About dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate

dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate (PubChem CID 86620057) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
PubChem CID86620057
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
SMILESC/C=C/CC(CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-8-11(6-2,9(12)14-3)10(13)15-4/h5,7H,6,8H2,1-4H3/b7-5+
InChIKeyVANQIUGULFPHAE-FNORWQNLSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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'}

Analyze dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440
3,3-bis(but-2-enyl)pentane-2,4-dione
CID 539027
2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 102314061
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate (CID 86620057) is dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate is C/C=C/CC(CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate?
The InChIKey is VANQIUGULFPHAE-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-8-11(6-2,9(12)14-3)10(13)15-4/h5,7H,6,8H2,1-4H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate?
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate is sourced from PubChem (CID 86620057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).