2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C21H42O2 — CID 123332449

IUPAC2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCCCC(CC)COC(=O)C(CCC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C21H42O2/c1-9-12-13-17(10-2)16-23-19(22)18(21(7,8)11-3)14-15-20(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyIVBVGSCJGFDWCN-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.62
Rot. Bonds11

About 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate

2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 123332449) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID123332449
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCCCC(CC)COC(=O)C(CCC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C21H42O2/c1-9-12-13-17(10-2)16-23-19(22)18(21(7,8)11-3)14-15-20(4,5)6/h17-18H,9-16H2,1-8H3
InChIKeyIVBVGSCJGFDWCN-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate 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

bis(2-ethylhexyl) carbonate;2,2-dimethylbutane-1,1-diol
CID 160953382
2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
CID 141390199
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
butyl 3,3-dimethyl-2-propylpentanoate
CID 174689117
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 123332449) is 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCCCC(CC)COC(=O)C(CCC(C)(C)C)C(C)(C)CC.
What is the InChIKey of 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is IVBVGSCJGFDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-9-12-13-17(10-2)16-23-19(22)18(21(7,8)11-3)14-15-20(4,5)6/h17-18H,9-16H2,1-8H3.
What are the key properties of 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 326.57 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5,5-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 123332449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).