2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate

C20H40N2O6 — CID 144806601

IUPAC2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCOOCCOCCCOCCOC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C20H40N2O6/c1-17(21)8-12-27-28-16-14-25-11-6-10-24-13-15-26-18(23)7-9-19(2,3)20(4,5)22/h21H,6-16,22H2,1-5H3/b21-17+
InChIKeyZAEBDUMVRQAXLW-HEHNFIMWSA-N
MW404.55 g/mol
LogP2.87
Rot. Bonds18

About 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate

2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate (PubChem CID 144806601) has the molecular formula C20H40N2O6 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate.

Molecular Properties

Compound Name2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
PubChem CID144806601
Molecular FormulaC20H40N2O6
Molecular Weight404.55 g/mol
Exact Mass404.29
IUPAC Name2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCOOCCOCCCOCCOC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C20H40N2O6/c1-17(21)8-12-27-28-16-14-25-11-6-10-24-13-15-26-18(23)7-9-19(2,3)20(4,5)22/h21H,6-16,22H2,1-5H3/b21-17+
InChIKeyZAEBDUMVRQAXLW-HEHNFIMWSA-N
XLogP2.87
TPSA113.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
1-[1-(4-iminopentanoyloxy)propan-2-yloxy]propan-2-yl 5-amino-4,4,5-trimethylhexanoate
CID 144806598
2-[2-[4-(3-methylpentan-3-ylimino)pentanoyloxy]ethoxy]ethyl 4-iminopentanoate
CID 123884198
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
3-iminobutyl acetate
CID 163586069
2-[2-(2-methoxyethoxy)ethoxy]ethyl 6-amino-4,4-dimethylhexanoate
CID 104562890
2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 90396446
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
2-ethoxyethyl 6-amino-4,4-dimethylhexanoate
CID 65285025
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
CID 175013288
4-[2-(3-ethoxypropoxy)ethoxy]-4-oxobutanoic acid
CID 58559856

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate?
The IUPAC name of 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate (CID 144806601) is 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate.
What is the SMILES notation for 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate?
The canonical SMILES for 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate is [H]/N=C(\C)CCOOCCOCCCOCCOC(=O)CCC(C)(C)C(C)(C)N.
What is the InChIKey of 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate?
The InChIKey is ZAEBDUMVRQAXLW-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H40N2O6/c1-17(21)8-12-27-28-16-14-25-11-6-10-24-13-15-26-18(23)7-9-19(2,3)20(4,5)22/h21H,6-16,22H2,1-5H3/b21-17+.
What are the key properties of 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate?
2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate has a molecular weight of 404.55 g/mol, XLogP of 2.87, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate is sourced from PubChem (CID 144806601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).