2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol

C22H46O6 — CID 87579120

IUPAC2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol
SMILESCCCCC(CC)COC(CO)COOCC(CO)OCC(CC)CCCC
InChIInChI=1S/C22H46O6/c1-5-9-11-19(7-3)15-25-21(13-23)17-27-28-18-22(14-24)26-16-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3
InChIKeyBJYSRVYWUVPIMV-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.12
Rot. Bonds21

About 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol

2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol (PubChem CID 87579120) has the molecular formula C22H46O6 and a molecular weight of 406.60 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol
PubChem CID87579120
Molecular FormulaC22H46O6
Molecular Weight406.60 g/mol
Exact Mass406.33
IUPAC Name2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol
SMILESCCCCC(CC)COC(CO)COOCC(CO)OCC(CC)CCCC
InChIInChI=1S/C22H46O6/c1-5-9-11-19(7-3)15-25-21(13-23)17-27-28-18-22(14-24)26-16-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3
InChIKeyBJYSRVYWUVPIMV-UHFFFAOYSA-N
XLogP4.12
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethoxyethane;2-(2-ethylhexoxy)propane-1,3-diol
CID 87579118
2,2-bis(2-ethylhexoxy)ethanol
CID 118435982
3-(heptan-3-yloxymethyl)heptane
CID 90211738
2-ethylhexoxymethanol
CID 18783221
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
CID 87368849
3-(difluoromethoxymethyl)heptane
CID 162429038
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
3-[2-(2-ethylhexoxy)octoxy]propan-1-ol
CID 87255802
3-amino-2-(2-ethylhexoxy)-4-methylpentan-1-ol
CID 114358105
(1R)-1-[(2S)-2-ethylhexoxy]propan-1-amine
CID 96570976
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol?
The IUPAC name of 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol (CID 87579120) is 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol.
What is the SMILES notation for 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol?
The canonical SMILES for 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol is CCCCC(CC)COC(CO)COOCC(CO)OCC(CC)CCCC.
What is the InChIKey of 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol?
The InChIKey is BJYSRVYWUVPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O6/c1-5-9-11-19(7-3)15-25-21(13-23)17-27-28-18-22(14-24)26-16-20(8-4)12-10-6-2/h19-24H,5-18H2,1-4H3.
What are the key properties of 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol?
2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol has a molecular weight of 406.60 g/mol, XLogP of 4.12, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-3-[2-(2-ethylhexoxy)-3-hydroxypropyl]peroxypropan-1-ol is sourced from PubChem (CID 87579120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).