2-propan-2-yloxyethyl 4-ethyloctadecanoate

C25H50O3 — CID 166965174

IUPAC2-propan-2-yloxyethyl 4-ethyloctadecanoate
SMILESCCCCCCCCCCCCCCC(CC)CCC(=O)OCCOC(C)C
InChIInChI=1S/C25H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(6-2)19-20-25(26)28-22-21-27-23(3)4/h23-24H,5-22H2,1-4H3
InChIKeyQVDJXEATOZVACH-UHFFFAOYSA-N
MW398.67 g/mol
LogP7.85
Rot. Bonds21

About 2-propan-2-yloxyethyl 4-ethyloctadecanoate

2-propan-2-yloxyethyl 4-ethyloctadecanoate (PubChem CID 166965174) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-ethyloctadecanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-ethyloctadecanoate
PubChem CID166965174
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Name2-propan-2-yloxyethyl 4-ethyloctadecanoate
SMILESCCCCCCCCCCCCCCC(CC)CCC(=O)OCCOC(C)C
InChIInChI=1S/C25H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(6-2)19-20-25(26)28-22-21-27-23(3)4/h23-24H,5-22H2,1-4H3
InChIKeyQVDJXEATOZVACH-UHFFFAOYSA-N
XLogP7.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 4-ethyloctadecanedioate
CID 87117289
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
7-ethylhexadecyl hexanoate
CID 141147025
4-butanoyloxybutyl 4-ethyloctanoate
CID 176849510
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
2-butyloctyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469346
dioctyl 3-ethyltridecanedioate
CID 87117223
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
octyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469565
dodecyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121469697
heptyl 4-[2-(2-propan-2-yloxyethoxy)ethoxy]butanoate
CID 121470147
3-pentyloctyl octadecanoate
CID 176884035

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-ethyloctadecanoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-ethyloctadecanoate (CID 166965174) is 2-propan-2-yloxyethyl 4-ethyloctadecanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-ethyloctadecanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-ethyloctadecanoate is CCCCCCCCCCCCCCC(CC)CCC(=O)OCCOC(C)C.
What is the InChIKey of 2-propan-2-yloxyethyl 4-ethyloctadecanoate?
The InChIKey is QVDJXEATOZVACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(6-2)19-20-25(26)28-22-21-27-23(3)4/h23-24H,5-22H2,1-4H3.
What are the key properties of 2-propan-2-yloxyethyl 4-ethyloctadecanoate?
2-propan-2-yloxyethyl 4-ethyloctadecanoate has a molecular weight of 398.67 g/mol, XLogP of 7.85, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-ethyloctadecanoate is sourced from PubChem (CID 166965174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).