2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate

C36H70O6 — CID 141390199

IUPAC2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
SMILESCCCCC(CC)COC(=O)C(CCCCC(C)(C)C)OOC(CCCCC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C36H70O6/c1-11-15-21-29(13-3)27-39-33(37)31(23-17-19-25-35(5,6)7)41-42-32(24-18-20-26-36(8,9)10)34(38)40-28-30(14-4)22-16-12-2/h29-32H,11-28H2,1-10H3
InChIKeyYCQSFVVSLVZLFS-UHFFFAOYSA-N
MW598.95 g/mol
LogP10.40
Rot. Bonds25

About 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate

2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate (PubChem CID 141390199) has the molecular formula C36H70O6 and a molecular weight of 598.95 g/mol. Its IUPAC name is 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
PubChem CID141390199
Molecular FormulaC36H70O6
Molecular Weight598.95 g/mol
Exact Mass598.52
IUPAC Name2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
SMILESCCCCC(CC)COC(=O)C(CCCCC(C)(C)C)OOC(CCCCC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C36H70O6/c1-11-15-21-29(13-3)27-39-33(37)31(23-17-19-25-35(5,6)7)41-42-32(24-18-20-26-36(8,9)10)34(38)40-28-30(14-4)22-16-12-2/h29-32H,11-28H2,1-10H3
InChIKeyYCQSFVVSLVZLFS-UHFFFAOYSA-N
XLogP10.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.95
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate with MolForge

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Related Compounds

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CID 123332449
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CID 23148711
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CID 88906717
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin
CID 141254644
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
CID 19783944

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate?
The IUPAC name of 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate (CID 141390199) is 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate.
What is the SMILES notation for 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate?
The canonical SMILES for 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate is CCCCC(CC)COC(=O)C(CCCCC(C)(C)C)OOC(CCCCC(C)(C)C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate?
The InChIKey is YCQSFVVSLVZLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O6/c1-11-15-21-29(13-3)27-39-33(37)31(23-17-19-25-35(5,6)7)41-42-32(24-18-20-26-36(8,9)10)34(38)40-28-30(14-4)22-16-12-2/h29-32H,11-28H2,1-10H3.
What are the key properties of 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate?
2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate has a molecular weight of 598.95 g/mol, XLogP of 10.40, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate is sourced from PubChem (CID 141390199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).