diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate

C14H24O4 — CID 59364905

IUPACdiethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate
SMILESC=C(C)CC(CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h4,6-10H2,1-3,5H3
InChIKeyMXABJENDHUIXIS-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate

diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate (PubChem CID 59364905) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate
PubChem CID59364905
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate
SMILESC=C(C)CC(CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h4,6-10H2,1-3,5H3
InChIKeyMXABJENDHUIXIS-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
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-(2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate (CID 59364905) is diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate is C=C(C)CC(CCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate?
The InChIKey is MXABJENDHUIXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h4,6-10H2,1-3,5H3.
What are the key properties of diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate?
diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylprop-2-enyl)-2-propylpropanedioate is sourced from PubChem (CID 59364905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).