tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

C21H43NO9 — CID 174777840

IUPACtert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCOCCOCCOCCOCCNCO
InChIInChI=1S/C21H43NO9/c1-21(2,3)31-20(24)5-4-7-25-9-11-27-13-15-29-17-18-30-16-14-28-12-10-26-8-6-22-19-23/h22-23H,4-19H2,1-3H3
InChIKeySJBFNUZSVKDPJH-UHFFFAOYSA-N
MW453.57 g/mol
LogP0.75
Rot. Bonds23

About tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 174777840) has the molecular formula C21H43NO9 and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
PubChem CID174777840
Molecular FormulaC21H43NO9
Molecular Weight453.57 g/mol
Exact Mass453.29
IUPAC Nametert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCOCCOCCOCCOCCNCO
InChIInChI=1S/C21H43NO9/c1-21(2,3)31-20(24)5-4-7-25-9-11-27-13-15-29-17-18-30-16-14-28-12-10-26-8-6-22-19-23/h22-23H,4-19H2,1-3H3
InChIKeySJBFNUZSVKDPJH-UHFFFAOYSA-N
XLogP0.75
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]propanoate
CID 159291987
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]propanoate
CID 166149013
tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
CID 156645994
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate;methyl 4-(methylamino)butanoate
CID 162115968
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 174777840) is tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOCCOCCOCCOCCOCCNCO.
What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is SJBFNUZSVKDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO9/c1-21(2,3)31-20(24)5-4-7-25-9-11-27-13-15-29-17-18-30-16-14-28-12-10-26-8-6-22-19-23/h22-23H,4-19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 453.57 g/mol, XLogP of 0.75, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 174777840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).