2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate

C23H40N2O4 — CID 174916716

IUPAC2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)OC(=O)Cn1ccnc1
InChIInChI=1S/C23H40N2O4/c1-5-9-11-19(7-3)15-21(29-22(26)16-25-14-13-24-18-25)23(27)28-17-20(8-4)12-10-6-2/h13-14,18-21H,5-12,15-17H2,1-4H3
InChIKeyRKVVOTHNWDGEOA-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.16
Rot. Bonds16

About 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate

2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate (PubChem CID 174916716) has the molecular formula C23H40N2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate
PubChem CID174916716
Molecular FormulaC23H40N2O4
Molecular Weight408.58 g/mol
Exact Mass408.30
IUPAC Name2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate
SMILESCCCCC(CC)COC(=O)C(CC(CC)CCCC)OC(=O)Cn1ccnc1
InChIInChI=1S/C23H40N2O4/c1-5-9-11-19(7-3)15-21(29-22(26)16-25-14-13-24-18-25)23(27)28-17-20(8-4)12-10-6-2/h13-14,18-21H,5-12,15-17H2,1-4H3
InChIKeyRKVVOTHNWDGEOA-UHFFFAOYSA-N
XLogP5.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
CID 175738721
2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
CID 158433700
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
bis(2-butyloctyl) 10-[3-imidazol-1-ylpropyl(tetradecyl)amino]nonadecanedioate
CID 165381374
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
(2R)-2-(imidazol-1-ylmethyl)hexan-1-ol
CID 134251043
1-(2-ethyltridecyl)imidazole;hydrochloride
CID 175493455
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate?
The IUPAC name of 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate (CID 174916716) is 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate.
What is the SMILES notation for 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate?
The canonical SMILES for 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate is CCCCC(CC)COC(=O)C(CC(CC)CCCC)OC(=O)Cn1ccnc1.
What is the InChIKey of 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate?
The InChIKey is RKVVOTHNWDGEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O4/c1-5-9-11-19(7-3)15-21(29-22(26)16-25-14-13-24-18-25)23(27)28-17-20(8-4)12-10-6-2/h13-14,18-21H,5-12,15-17H2,1-4H3.
What are the key properties of 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate?
2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate has a molecular weight of 408.58 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-ethyl-2-(2-imidazol-1-ylacetyl)oxyoctanoate is sourced from PubChem (CID 174916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).