diethyl 2-tridecylidenepropanedioate

C20H36O4 — CID 56663053

IUPACdiethyl 2-tridecylidenepropanedioate
SMILESCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h17H,4-16H2,1-3H3
InChIKeyHEABOYSRXNIDQI-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds15

About diethyl 2-tridecylidenepropanedioate

diethyl 2-tridecylidenepropanedioate (PubChem CID 56663053) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is diethyl 2-tridecylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-tridecylidenepropanedioate
PubChem CID56663053
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namediethyl 2-tridecylidenepropanedioate
SMILESCCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h17H,4-16H2,1-3H3
InChIKeyHEABOYSRXNIDQI-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-tridecylidenepropanedioate?
The IUPAC name of diethyl 2-tridecylidenepropanedioate (CID 56663053) is diethyl 2-tridecylidenepropanedioate.
What is the SMILES notation for diethyl 2-tridecylidenepropanedioate?
The canonical SMILES for diethyl 2-tridecylidenepropanedioate is CCCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-tridecylidenepropanedioate?
The InChIKey is HEABOYSRXNIDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h17H,4-16H2,1-3H3.
What are the key properties of diethyl 2-tridecylidenepropanedioate?
diethyl 2-tridecylidenepropanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-tridecylidenepropanedioate is sourced from PubChem (CID 56663053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).