diethyl decanedioate;2,2-diethyldecanedioic acid

C28H52O8 — CID 161129028

IUPACdiethyl decanedioate;2,2-diethyldecanedioic acid
SMILESCCC(CC)(CCCCCCCC(=O)O)C(=O)O.CCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/2C14H26O4/c1-3-14(4-2,13(17)18)11-9-7-5-6-8-10-12(15)16;1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-11H2,1-2H3,(H,15,16)(H,17,18);3-12H2,1-2H3
InChIKeyULYBATSPALPOPF-UHFFFAOYSA-N
MW516.72 g/mol
LogP6.93
Rot. Bonds22

About diethyl decanedioate;2,2-diethyldecanedioic acid

diethyl decanedioate;2,2-diethyldecanedioic acid (PubChem CID 161129028) has the molecular formula C28H52O8 and a molecular weight of 516.72 g/mol. Its IUPAC name is diethyl decanedioate;2,2-diethyldecanedioic acid.

Molecular Properties

Compound Namediethyl decanedioate;2,2-diethyldecanedioic acid
PubChem CID161129028
Molecular FormulaC28H52O8
Molecular Weight516.72 g/mol
Exact Mass516.37
IUPAC Namediethyl decanedioate;2,2-diethyldecanedioic acid
SMILESCCC(CC)(CCCCCCCC(=O)O)C(=O)O.CCOC(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/2C14H26O4/c1-3-14(4-2,13(17)18)11-9-7-5-6-8-10-12(15)16;1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-11H2,1-2H3,(H,15,16)(H,17,18);3-12H2,1-2H3
InChIKeyULYBATSPALPOPF-UHFFFAOYSA-N
XLogP6.93
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
2,2-bis(hexanoyloxymethyl)nonanedioic acid
CID 87662138
2-ethyl-2-propylnonanedioic acid
CID 162230582
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
ethyl octanoate;octanoic acid
CID 18625122
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
9-(3-ethoxy-3-oxopropoxy)-9-oxononanoic acid
CID 152519011
2,2-diethylhexanoic acid;7,7-dimethyloctanoic acid
CID 174289519
diethyl icosanedioate
CID 5058538
diethyl 2,2-diethylhexanedioate
CID 138680184
2,2-di(docosyl)nonanedioic acid
CID 88541334

Frequently Asked Questions

What is the IUPAC name of diethyl decanedioate;2,2-diethyldecanedioic acid?
The IUPAC name of diethyl decanedioate;2,2-diethyldecanedioic acid (CID 161129028) is diethyl decanedioate;2,2-diethyldecanedioic acid.
What is the SMILES notation for diethyl decanedioate;2,2-diethyldecanedioic acid?
The canonical SMILES for diethyl decanedioate;2,2-diethyldecanedioic acid is CCC(CC)(CCCCCCCC(=O)O)C(=O)O.CCOC(=O)CCCCCCCCC(=O)OCC.
What is the InChIKey of diethyl decanedioate;2,2-diethyldecanedioic acid?
The InChIKey is ULYBATSPALPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26O4/c1-3-14(4-2,13(17)18)11-9-7-5-6-8-10-12(15)16;1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-11H2,1-2H3,(H,15,16)(H,17,18);3-12H2,1-2H3.
What are the key properties of diethyl decanedioate;2,2-diethyldecanedioic acid?
diethyl decanedioate;2,2-diethyldecanedioic acid has a molecular weight of 516.72 g/mol, XLogP of 6.93, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl decanedioate;2,2-diethyldecanedioic acid is sourced from PubChem (CID 161129028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).