diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate

C15H26O4 — CID 113360263

IUPACdiethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate
SMILESCCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h9H,6-8,10-11H2,1-5H3
InChIKeyNDQZLLSFRVDPMW-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds8

About diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate

diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate (PubChem CID 113360263) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate
PubChem CID113360263
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate
SMILESCCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h9H,6-8,10-11H2,1-5H3
InChIKeyNDQZLLSFRVDPMW-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
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 diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate 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

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Ethyl 3-acetoxy-2-fluoro-3,7-dimethyl-6-octenoate
CID 85536766

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate (CID 113360263) is diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate is CCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate?
The InChIKey is NDQZLLSFRVDPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-10-15(11-9-12(4)5,13(16)18-7-2)14(17)19-8-3/h9H,6-8,10-11H2,1-5H3.
What are the key properties of diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate?
diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enyl)-2-propylpropanedioate is sourced from PubChem (CID 113360263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).