1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol

C30H63NO4 — CID 71356549

IUPAC1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CC(O)COCC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H63NO4/c1-7-13-16-26(10-4)19-31(20-29(32)24-34-22-27(11-5)17-14-8-2)21-30(33)25-35-23-28(12-6)18-15-9-3/h26-30,32-33H,7-25H2,1-6H3
InChIKeyRFQOURBDEOARHM-UHFFFAOYSA-N
MW501.84 g/mol
LogP6.69
Rot. Bonds26

About 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol

1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol (PubChem CID 71356549) has the molecular formula C30H63NO4 and a molecular weight of 501.84 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol
PubChem CID71356549
Molecular FormulaC30H63NO4
Molecular Weight501.84 g/mol
Exact Mass501.48
IUPAC Name1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CC(O)COCC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H63NO4/c1-7-13-16-26(10-4)19-31(20-29(32)24-34-22-27(11-5)17-14-8-2)21-30(33)25-35-23-28(12-6)18-15-9-3/h26-30,32-33H,7-25H2,1-6H3
InChIKeyRFQOURBDEOARHM-UHFFFAOYSA-N
XLogP6.69
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol (CID 71356549) is 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol is CCCCC(CC)COCC(O)CN(CC(O)COCC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol?
The InChIKey is RFQOURBDEOARHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63NO4/c1-7-13-16-26(10-4)19-31(20-29(32)24-34-22-27(11-5)17-14-8-2)21-30(33)25-35-23-28(12-6)18-15-9-3/h26-30,32-33H,7-25H2,1-6H3.
What are the key properties of 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol?
1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol has a molecular weight of 501.84 g/mol, XLogP of 6.69, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-[[3-(2-ethylhexoxy)-2-hydroxypropyl]-(2-ethylhexyl)amino]propan-2-ol is sourced from PubChem (CID 71356549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).