2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate

C22H42O6 — CID 7185

IUPAC2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
InChIInChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyFRQDZJMEHSJOPU-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.54
Rot. Bonds19

About 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate

2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate (PubChem CID 7185) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate
PubChem CID7185
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Name2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
InChIInChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKeyFRQDZJMEHSJOPU-UHFFFAOYSA-N
XLogP4.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
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

Bis(2-ethylhexyl) adipate
CID 7641
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Di-2-ethylhexyl sebacate
CID 31218
Tetraethylene glycol di(2-ethylhexanoate)
CID 28999
Diisononyl Adipate
CID 6427097
Ethyl 2-ethylhexanoate
CID 102916
Ethylhexyl Palmitate
CID 62851
Cetearyl Ethylhexanoate
CID 42956
Diisooctyl Sebacate
CID 117949
2-Ethylhexyl stearate
CID 13132266
Glyceryl tri(2-ethylhexanoate)
CID 110973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate?
The IUPAC name of 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate (CID 7185) is 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate.
What is the SMILES notation for 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate?
The canonical SMILES for 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC.
What is the InChIKey of 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate?
The InChIKey is FRQDZJMEHSJOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate?
2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate has a molecular weight of 402.57 g/mol, XLogP of 4.54, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate is sourced from PubChem (CID 7185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).