diethyl 3,16-dioxooctadecanedioate

C22H38O6 — CID 23533061

IUPACdiethyl 3,16-dioxooctadecanedioate
SMILESCCOC(=O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C22H38O6/c1-3-27-21(25)17-19(23)15-13-11-9-7-5-6-8-10-12-14-16-20(24)18-22(26)28-4-2/h3-18H2,1-2H3
InChIKeyUQEQRIKEXGGQMQ-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.71
Rot. Bonds19

About diethyl 3,16-dioxooctadecanedioate

diethyl 3,16-dioxooctadecanedioate (PubChem CID 23533061) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is diethyl 3,16-dioxooctadecanedioate.

Molecular Properties

Compound Namediethyl 3,16-dioxooctadecanedioate
PubChem CID23533061
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Namediethyl 3,16-dioxooctadecanedioate
SMILESCCOC(=O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C22H38O6/c1-3-27-21(25)17-19(23)15-13-11-9-7-5-6-8-10-12-14-16-20(24)18-22(26)28-4-2/h3-18H2,1-2H3
InChIKeyUQEQRIKEXGGQMQ-UHFFFAOYSA-N
XLogP4.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 3-oxoheptanoate
CID 559036
ethyl 3-oxodec-9-enoate
CID 10036105
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
diethyl icosanedioate
CID 5058538
butyl 3-oxodecanoate
CID 101282177
diethyl hexanedioate
CID 160747628
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 18-fluorooctadecanoate
CID 155894246
ethyl 6-fluorohexanoate
CID 11518
diethyl decanedioate;propanedioic acid
CID 174518023

Frequently Asked Questions

What is the IUPAC name of diethyl 3,16-dioxooctadecanedioate?
The IUPAC name of diethyl 3,16-dioxooctadecanedioate (CID 23533061) is diethyl 3,16-dioxooctadecanedioate.
What is the SMILES notation for diethyl 3,16-dioxooctadecanedioate?
The canonical SMILES for diethyl 3,16-dioxooctadecanedioate is CCOC(=O)CC(=O)CCCCCCCCCCCCC(=O)CC(=O)OCC.
What is the InChIKey of diethyl 3,16-dioxooctadecanedioate?
The InChIKey is UQEQRIKEXGGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-3-27-21(25)17-19(23)15-13-11-9-7-5-6-8-10-12-14-16-20(24)18-22(26)28-4-2/h3-18H2,1-2H3.
What are the key properties of diethyl 3,16-dioxooctadecanedioate?
diethyl 3,16-dioxooctadecanedioate has a molecular weight of 398.54 g/mol, XLogP of 4.71, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,16-dioxooctadecanedioate is sourced from PubChem (CID 23533061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).