[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate

C25H48O4 — CID 139749089

IUPAC[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C25H48O4/c1-7-13-16-21(10-4)23(26)28-19-25(12-6,18-15-9-3)20-29-24(27)22(11-5)17-14-8-2/h21-22H,7-20H2,1-6H3
InChIKeyHZFUIPYEJJXNEE-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.09
Rot. Bonds18

About [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate

[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate (PubChem CID 139749089) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate
PubChem CID139749089
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C25H48O4/c1-7-13-16-21(10-4)23(26)28-19-25(12-6,18-15-9-3)20-29-24(27)22(11-5)17-14-8-2/h21-22H,7-20H2,1-6H3
InChIKeyHZFUIPYEJJXNEE-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) adipate
CID 7641
2,2'-Ethylenedioxydiethyl bis(2-ethylhexanoate)
CID 7185
Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Tetraethylene glycol di(2-ethylhexanoate)
CID 28999
Diisononyl Adipate
CID 6427097
Di-2-ethylhexyl sebacate
CID 31218
Cetearyl Ethylhexanoate
CID 42956
2-Ethylhexyl stearate
CID 13132266
Glyceryl tri(2-ethylhexanoate)
CID 110973
Ethyl 2-ethylhexanoate
CID 102916
Ethylhexyl Palmitate
CID 62851

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate?
The IUPAC name of [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate (CID 139749089) is [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate.
What is the SMILES notation for [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate?
The canonical SMILES for [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(CC)(CCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate?
The InChIKey is HZFUIPYEJJXNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-7-13-16-21(10-4)23(26)28-19-25(12-6,18-15-9-3)20-29-24(27)22(11-5)17-14-8-2/h21-22H,7-20H2,1-6H3.
What are the key properties of [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate?
[2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate has a molecular weight of 412.66 g/mol, XLogP of 7.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(2-ethylhexanoyloxymethyl)hexyl] 2-ethylhexanoate is sourced from PubChem (CID 139749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).