methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

C22H44O6 — CID 121469998

IUPACmethyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OC
InChIInChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-14-25-16-18-27-20-21-28-19-17-26-15-12-13-22(23)24-2/h3-21H2,1-2H3
InChIKeyIOFRAJTXHTYNFD-UHFFFAOYSA-N
MW404.59 g/mol
LogP4.54
Rot. Bonds23

About methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469998) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469998
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Namemethyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OC
InChIInChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-14-25-16-18-27-20-21-28-19-17-26-15-12-13-22(23)24-2/h3-21H2,1-2H3
InChIKeyIOFRAJTXHTYNFD-UHFFFAOYSA-N
XLogP4.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 4-heptoxybutanoate
CID 43378175
methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
CID 139594409
methyl 6-propoxyhexanoate
CID 68704998
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469998) is methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCCCOCCOCCOCCOCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is IOFRAJTXHTYNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-14-25-16-18-27-20-21-28-19-17-26-15-12-13-22(23)24-2/h3-21H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 404.59 g/mol, XLogP of 4.54, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).