[2-(dioctylamino)-2-oxoethyl] acetate

C20H39NO3 — CID 533002

IUPAC[2-(dioctylamino)-2-oxoethyl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COC(C)=O
InChIInChI=1S/C20H39NO3/c1-4-6-8-10-12-14-16-21(20(23)18-24-19(3)22)17-15-13-11-9-7-5-2/h4-18H2,1-3H3
InChIKeyZQTLCRLEFMFZMI-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.10
Rot. Bonds16

About [2-(dioctylamino)-2-oxoethyl] acetate

[2-(dioctylamino)-2-oxoethyl] acetate (PubChem CID 533002) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is [2-(dioctylamino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(dioctylamino)-2-oxoethyl] acetate
PubChem CID533002
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name[2-(dioctylamino)-2-oxoethyl] acetate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COC(C)=O
InChIInChI=1S/C20H39NO3/c1-4-6-8-10-12-14-16-21(20(23)18-24-19(3)22)17-15-13-11-9-7-5-2/h4-18H2,1-3H3
InChIKeyZQTLCRLEFMFZMI-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(dioctylamino)-2-oxoethyl] acetate?
The IUPAC name of [2-(dioctylamino)-2-oxoethyl] acetate (CID 533002) is [2-(dioctylamino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(dioctylamino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(dioctylamino)-2-oxoethyl] acetate is CCCCCCCCN(CCCCCCCC)C(=O)COC(C)=O.
What is the InChIKey of [2-(dioctylamino)-2-oxoethyl] acetate?
The InChIKey is ZQTLCRLEFMFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-6-8-10-12-14-16-21(20(23)18-24-19(3)22)17-15-13-11-9-7-5-2/h4-18H2,1-3H3.
What are the key properties of [2-(dioctylamino)-2-oxoethyl] acetate?
[2-(dioctylamino)-2-oxoethyl] acetate has a molecular weight of 341.54 g/mol, XLogP of 5.10, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dioctylamino)-2-oxoethyl] acetate is sourced from PubChem (CID 533002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).