diethyl 2,2-diethylhexanedioate

C14H26O4 — CID 138680184

IUPACdiethyl 2,2-diethylhexanedioate
SMILESCCOC(=O)CCCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-14(6-2,13(16)18-8-4)11-9-10-12(15)17-7-3/h5-11H2,1-4H3
InChIKeyYTGIBPXVMOJUFI-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds9

About diethyl 2,2-diethylhexanedioate

diethyl 2,2-diethylhexanedioate (PubChem CID 138680184) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is diethyl 2,2-diethylhexanedioate.

Molecular Properties

Compound Namediethyl 2,2-diethylhexanedioate
PubChem CID138680184
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namediethyl 2,2-diethylhexanedioate
SMILESCCOC(=O)CCCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-5-14(6-2,13(16)18-8-4)11-9-10-12(15)17-7-3/h5-11H2,1-4H3
InChIKeyYTGIBPXVMOJUFI-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
diethyl hexanedioate
CID 160747628
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diethyl icosanedioate
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ethyl 5-methyl-5-propyloctanoate
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triethyl nonane-1,5,5-tricarboxylate
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ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456
ethyl 4-cyano-2,2-diethylbutanoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-diethylhexanedioate?
The IUPAC name of diethyl 2,2-diethylhexanedioate (CID 138680184) is diethyl 2,2-diethylhexanedioate.
What is the SMILES notation for diethyl 2,2-diethylhexanedioate?
The canonical SMILES for diethyl 2,2-diethylhexanedioate is CCOC(=O)CCCC(CC)(CC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-diethylhexanedioate?
The InChIKey is YTGIBPXVMOJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-14(6-2,13(16)18-8-4)11-9-10-12(15)17-7-3/h5-11H2,1-4H3.
What are the key properties of diethyl 2,2-diethylhexanedioate?
diethyl 2,2-diethylhexanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-diethylhexanedioate is sourced from PubChem (CID 138680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).