2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate

C23H46O5 — CID 155411368

IUPAC2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
SMILESCCCCCCC(C)(CCCCCC)C(=O)OCCOCCOCCOCC
InChIInChI=1S/C23H46O5/c1-5-8-10-12-14-23(4,15-13-11-9-6-2)22(24)28-21-20-27-19-18-26-17-16-25-7-3/h5-21H2,1-4H3
InChIKeyGCMOWMBEQXQADS-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.55
Rot. Bonds21

About 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate

2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate (PubChem CID 155411368) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
PubChem CID155411368
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
SMILESCCCCCCC(C)(CCCCCC)C(=O)OCCOCCOCCOCC
InChIInChI=1S/C23H46O5/c1-5-8-10-12-14-23(4,15-13-11-9-6-2)22(24)28-21-20-27-19-18-26-17-16-25-7-3/h5-21H2,1-4H3
InChIKeyGCMOWMBEQXQADS-UHFFFAOYSA-N
XLogP5.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,2-didodecylpropanedioate
CID 101102682
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate (CID 155411368) is 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate is CCCCCCC(C)(CCCCCC)C(=O)OCCOCCOCCOCC.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate?
The InChIKey is GCMOWMBEQXQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-5-8-10-12-14-23(4,15-13-11-9-6-2)22(24)28-21-20-27-19-18-26-17-16-25-7-3/h5-21H2,1-4H3.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate?
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate has a molecular weight of 402.62 g/mol, XLogP of 5.55, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate is sourced from PubChem (CID 155411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).