methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate

C22H44O6 — CID 139594409

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

About methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate

methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 139594409) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
PubChem CID139594409
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Namemethyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCCCCCCCCCCOCCOCCOCCOCCC(=O)OC
InChIInChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-12-14-25-16-18-27-20-21-28-19-17-26-15-13-22(23)24-2/h3-21H2,1-2H3
InChIKeyBRFHYWMXDIAXNV-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-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469998
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 4-heptoxybutanoate
CID 43378175
hexyl 3-heptoxypropanoate
CID 101325522
methyl 6-propoxyhexanoate
CID 68704998
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
4-nonoxybutan-2-one
CID 175477614
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate (CID 139594409) is methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate is CCCCCCCCCCCCOCCOCCOCCOCCC(=O)OC.
What is the InChIKey of methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate?
The InChIKey is BRFHYWMXDIAXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O6/c1-3-4-5-6-7-8-9-10-11-12-14-25-16-18-27-20-21-28-19-17-26-15-13-22(23)24-2/h3-21H2,1-2H3.
What are the key properties of methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate?
methyl 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate 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 3-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 139594409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).