diethyl icosanedioate

C24H46O4 — CID 5058538

IUPACdiethyl icosanedioate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C24H46O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h3-22H2,1-2H3
InChIKeyZNDDDTDMKPWMKU-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds21

About diethyl icosanedioate

diethyl icosanedioate (PubChem CID 5058538) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is diethyl icosanedioate.

Molecular Properties

Compound Namediethyl icosanedioate
PubChem CID5058538
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namediethyl icosanedioate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C24H46O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h3-22H2,1-2H3
InChIKeyZNDDDTDMKPWMKU-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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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Related Compounds

diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
diethyl decanedioate;propanedioic acid
CID 174518023
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl 18-fluorooctadecanoate
CID 155894246

Frequently Asked Questions

What is the IUPAC name of diethyl icosanedioate?
The IUPAC name of diethyl icosanedioate (CID 5058538) is diethyl icosanedioate.
What is the SMILES notation for diethyl icosanedioate?
The canonical SMILES for diethyl icosanedioate is CCOC(=O)CCCCCCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of diethyl icosanedioate?
The InChIKey is ZNDDDTDMKPWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-27-23(25)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24(26)28-4-2/h3-22H2,1-2H3.
What are the key properties of diethyl icosanedioate?
diethyl icosanedioate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl icosanedioate is sourced from PubChem (CID 5058538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).