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

C23H44O4 — CID 139749098

IUPAC[2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(CC)COC(=O)C(CC)CCCC
InChIInChI=1S/C23H44O4/c1-7-13-15-19(9-3)21(24)26-17-23(11-5,12-6)18-27-22(25)20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3
InChIKeyNXLDVLGPGNLNOT-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.31
Rot. Bonds16

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

[2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate (PubChem CID 139749098) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate
PubChem CID139749098
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(CC)(CC)COC(=O)C(CC)CCCC
InChIInChI=1S/C23H44O4/c1-7-13-15-19(9-3)21(24)26-17-23(11-5,12-6)18-27-22(25)20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3
InChIKeyNXLDVLGPGNLNOT-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.31
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)butyl] 2-ethylhexanoate?
The IUPAC name of [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate (CID 139749098) is [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate.
What is the SMILES notation for [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate?
The canonical SMILES for [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(CC)(CC)COC(=O)C(CC)CCCC.
What is the InChIKey of [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate?
The InChIKey is NXLDVLGPGNLNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-7-13-15-19(9-3)21(24)26-17-23(11-5,12-6)18-27-22(25)20(10-4)16-14-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of [2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate?
[2-ethyl-2-(2-ethylhexanoyloxymethyl)butyl] 2-ethylhexanoate has a molecular weight of 384.60 g/mol, XLogP of 6.31, 16 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)butyl] 2-ethylhexanoate is sourced from PubChem (CID 139749098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).