diethyl decanedioate

C14H26O4 — CID 8049

IUPACdiethyl decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
InChIKeyONKUXPIBXRRIDU-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds11

About diethyl decanedioate

diethyl decanedioate (PubChem CID 8049) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is diethyl decanedioate.

Molecular Properties

Compound Namediethyl decanedioate
PubChem CID8049
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namediethyl decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
InChIKeyONKUXPIBXRRIDU-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl decanedioate?
The IUPAC name of diethyl decanedioate (CID 8049) is diethyl decanedioate.
What is the SMILES notation for diethyl decanedioate?
The canonical SMILES for diethyl decanedioate is CCOC(=O)CCCCCCCCC(=O)OCC.
What is the InChIKey of diethyl decanedioate?
The InChIKey is ONKUXPIBXRRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3.
What are the key properties of diethyl decanedioate?
diethyl decanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl decanedioate is sourced from PubChem (CID 8049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).