2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate

C36H69NO9 — CID 616142

IUPAC2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OCCOCCOCCCC)CC(=O)OCCOCCOCCCC
InChIInChI=1S/C36H69NO9/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-34(38)37(32-35(39)45-30-28-43-26-24-41-22-8-5-2)33-36(40)46-31-29-44-27-25-42-23-9-6-3/h4-33H2,1-3H3
InChIKeyYTVZVRQLMXCODM-UHFFFAOYSA-N
MW659.95 g/mol
LogP7.05
Rot. Bonds36

About 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate

2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate (PubChem CID 616142) has the molecular formula C36H69NO9 and a molecular weight of 659.95 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate.

Molecular Properties

Compound Name2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate
PubChem CID616142
Molecular FormulaC36H69NO9
Molecular Weight659.95 g/mol
Exact Mass659.50
IUPAC Name2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OCCOCCOCCCC)CC(=O)OCCOCCOCCCC
InChIInChI=1S/C36H69NO9/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-34(38)37(32-35(39)45-30-28-43-26-24-41-22-8-5-2)33-36(40)46-31-29-44-27-25-42-23-9-6-3/h4-33H2,1-3H3
InChIKeyYTVZVRQLMXCODM-UHFFFAOYSA-N
XLogP7.05
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate?
The IUPAC name of 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate (CID 616142) is 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate.
What is the SMILES notation for 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate?
The canonical SMILES for 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate is CCCCCCCCCCCCCCCC(=O)N(CC(=O)OCCOCCOCCCC)CC(=O)OCCOCCOCCCC.
What is the InChIKey of 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate?
The InChIKey is YTVZVRQLMXCODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO9/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-34(38)37(32-35(39)45-30-28-43-26-24-41-22-8-5-2)33-36(40)46-31-29-44-27-25-42-23-9-6-3/h4-33H2,1-3H3.
What are the key properties of 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate?
2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate has a molecular weight of 659.95 g/mol, XLogP of 7.05, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)ethyl 2-[[2-[2-(2-butoxyethoxy)ethoxy]-2-oxoethyl]-hexadecanoylamino]acetate is sourced from PubChem (CID 616142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).