butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate

C22H42ClNO8 — CID 146552245

IUPACbutyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate
SMILESCCCCOC(=O)CCOCCOCCOC(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C22H42ClNO8/c1-2-3-12-31-21(25)8-13-28-16-18-30-19-20-32-22(26)24-10-14-29-17-15-27-11-7-5-4-6-9-23/h2-20H2,1H3,(H,24,26)
InChIKeyVKEBIJMUWLNRFX-UHFFFAOYSA-N
MW484.03 g/mol
LogP3.31
Rot. Bonds24

About butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate

butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate (PubChem CID 146552245) has the molecular formula C22H42ClNO8 and a molecular weight of 484.03 g/mol. Its IUPAC name is butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namebutyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate
PubChem CID146552245
Molecular FormulaC22H42ClNO8
Molecular Weight484.03 g/mol
Exact Mass483.26
IUPAC Namebutyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate
SMILESCCCCOC(=O)CCOCCOCCOC(=O)NCCOCCOCCCCCCCl
InChIInChI=1S/C22H42ClNO8/c1-2-3-12-31-21(25)8-13-28-16-18-30-19-20-32-22(26)24-10-14-29-17-15-27-11-7-5-4-6-9-23/h2-20H2,1H3,(H,24,26)
InChIKeyVKEBIJMUWLNRFX-UHFFFAOYSA-N
XLogP3.31
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate
CID 150053438
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
hexyl 3-heptoxypropanoate
CID 101325522
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-[2-(2-pyridin-4-yloxyethoxy)ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
CID 172504544
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate?
The IUPAC name of butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate (CID 146552245) is butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate is CCCCOC(=O)CCOCCOCCOC(=O)NCCOCCOCCCCCCCl.
What is the InChIKey of butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate?
The InChIKey is VKEBIJMUWLNRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42ClNO8/c1-2-3-12-31-21(25)8-13-28-16-18-30-19-20-32-22(26)24-10-14-29-17-15-27-11-7-5-4-6-9-23/h2-20H2,1H3,(H,24,26).
What are the key properties of butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate?
butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate has a molecular weight of 484.03 g/mol, XLogP of 3.31, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 146552245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).