octyl 2-[2-(octylamino)-2-oxoethoxy]acetate

C20H39NO4 — CID 155718113

IUPACoctyl 2-[2-(octylamino)-2-oxoethoxy]acetate
SMILESCCCCCCCCNC(=O)COCC(=O)OCCCCCCCC
InChIInChI=1S/C20H39NO4/c1-3-5-7-9-11-13-15-21-19(22)17-24-18-20(23)25-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,21,22)
InChIKeyRBLSJUJRJDIJND-UHFFFAOYSA-N
MW357.54 g/mol
LogP4.38
Rot. Bonds18

About octyl 2-[2-(octylamino)-2-oxoethoxy]acetate

octyl 2-[2-(octylamino)-2-oxoethoxy]acetate (PubChem CID 155718113) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is octyl 2-[2-(octylamino)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameoctyl 2-[2-(octylamino)-2-oxoethoxy]acetate
PubChem CID155718113
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Nameoctyl 2-[2-(octylamino)-2-oxoethoxy]acetate
SMILESCCCCCCCCNC(=O)COCC(=O)OCCCCCCCC
InChIInChI=1S/C20H39NO4/c1-3-5-7-9-11-13-15-21-19(22)17-24-18-20(23)25-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,21,22)
InChIKeyRBLSJUJRJDIJND-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 octyl 2-[2-(octylamino)-2-oxoethoxy]acetate?
The IUPAC name of octyl 2-[2-(octylamino)-2-oxoethoxy]acetate (CID 155718113) is octyl 2-[2-(octylamino)-2-oxoethoxy]acetate.
What is the SMILES notation for octyl 2-[2-(octylamino)-2-oxoethoxy]acetate?
The canonical SMILES for octyl 2-[2-(octylamino)-2-oxoethoxy]acetate is CCCCCCCCNC(=O)COCC(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[2-(octylamino)-2-oxoethoxy]acetate?
The InChIKey is RBLSJUJRJDIJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-3-5-7-9-11-13-15-21-19(22)17-24-18-20(23)25-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H,21,22).
What are the key properties of octyl 2-[2-(octylamino)-2-oxoethoxy]acetate?
octyl 2-[2-(octylamino)-2-oxoethoxy]acetate has a molecular weight of 357.54 g/mol, XLogP of 4.38, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-(octylamino)-2-oxoethoxy]acetate is sourced from PubChem (CID 155718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).