diethyl 2-tridecylpropanedioate

C20H38O4 — CID 56676753

IUPACdiethyl 2-tridecylpropanedioate
SMILESCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h18H,4-17H2,1-3H3
InChIKeyZJDUTTSAEDVQTG-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds16

About diethyl 2-tridecylpropanedioate

diethyl 2-tridecylpropanedioate (PubChem CID 56676753) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is diethyl 2-tridecylpropanedioate.

Molecular Properties

Compound Namediethyl 2-tridecylpropanedioate
PubChem CID56676753
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namediethyl 2-tridecylpropanedioate
SMILESCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h18H,4-17H2,1-3H3
InChIKeyZJDUTTSAEDVQTG-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-tridecylpropanedioate?
The IUPAC name of diethyl 2-tridecylpropanedioate (CID 56676753) is diethyl 2-tridecylpropanedioate.
What is the SMILES notation for diethyl 2-tridecylpropanedioate?
The canonical SMILES for diethyl 2-tridecylpropanedioate is CCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-tridecylpropanedioate?
The InChIKey is ZJDUTTSAEDVQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18(19(21)23-5-2)20(22)24-6-3/h18H,4-17H2,1-3H3.
What are the key properties of diethyl 2-tridecylpropanedioate?
diethyl 2-tridecylpropanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-tridecylpropanedioate is sourced from PubChem (CID 56676753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).