diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate

C20H34O4 — CID 87602518

IUPACdiethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H34O4/c1-5-9-10-11-12-13-14-15-17-20(16-6-2,18(21)23-7-3)19(22)24-8-4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3/b15-14+
InChIKeyLJWFQZQZFMYWKX-CCEZHUSRSA-N
MW338.49 g/mol
LogP4.98
Rot. Bonds14

About diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate

diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 87602518) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID87602518
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namediethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/CCCCCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H34O4/c1-5-9-10-11-12-13-14-15-17-20(16-6-2,18(21)23-7-3)19(22)24-8-4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3/b15-14+
InChIKeyLJWFQZQZFMYWKX-CCEZHUSRSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate 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-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate (CID 87602518) is diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/CCCCCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is LJWFQZQZFMYWKX-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H34O4/c1-5-9-10-11-12-13-14-15-17-20(16-6-2,18(21)23-7-3)19(22)24-8-4/h6,14-15H,2,5,7-13,16-17H2,1,3-4H3/b15-14+.
What are the key properties of diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-dec-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 87602518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).