2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate

C26H52O2 — CID 91272918

IUPAC2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C26H52O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)26(27)28-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3
InChIKeyLGAQDSWZKREKBR-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.58
Rot. Bonds19

About 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate

2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate (PubChem CID 91272918) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
PubChem CID91272918
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C26H52O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)26(27)28-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3
InChIKeyLGAQDSWZKREKBR-UHFFFAOYSA-N
XLogP8.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-pentylundecyl 2-ethylhexanoate
CID 11462797
bis(2-ethylhexyl) 2-[(tert-butylamino)methyl]butanedioate
CID 118499992

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate?
The IUPAC name of 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate (CID 91272918) is 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate.
What is the SMILES notation for 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate?
The canonical SMILES for 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate is CCCCC(CC)COC(=O)C(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate?
The InChIKey is LGAQDSWZKREKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)26(27)28-21-24(12-6)18-15-9-3/h22-25H,7-21H2,1-6H3.
What are the key properties of 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate?
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate has a molecular weight of 396.70 g/mol, XLogP of 8.58, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate is sourced from PubChem (CID 91272918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).