2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol

C36H67NO3 — CID 176949205

IUPAC2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(C)CN(C)CCO)cc(OCC(CC)CCCC)c1
InChIInChI=1S/C36H67NO3/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-23-34-26-35(39-30-32(4)29-37(5)24-25-38)28-36(27-34)40-31-33(8-3)22-10-7-2/h26-28,32-33,38H,6-25,29-31H2,1-5H3
InChIKeyWQRBXNYNDFGSQT-UHFFFAOYSA-N
MW561.94 g/mol
LogP9.85
Rot. Bonds28

About 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol

2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol (PubChem CID 176949205) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
PubChem CID176949205
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC Name2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol
SMILESCCCCCCCCCCCCCCCc1cc(OCC(C)CN(C)CCO)cc(OCC(CC)CCCC)c1
InChIInChI=1S/C36H67NO3/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-23-34-26-35(39-30-32(4)29-37(5)24-25-38)28-36(27-34)40-31-33(8-3)22-10-7-2/h26-28,32-33,38H,6-25,29-31H2,1-5H3
InChIKeyWQRBXNYNDFGSQT-UHFFFAOYSA-N
XLogP9.85
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol?
The IUPAC name of 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol (CID 176949205) is 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol.
What is the SMILES notation for 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol?
The canonical SMILES for 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol is CCCCCCCCCCCCCCCc1cc(OCC(C)CN(C)CCO)cc(OCC(CC)CCCC)c1.
What is the InChIKey of 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol?
The InChIKey is WQRBXNYNDFGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67NO3/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-23-34-26-35(39-30-32(4)29-37(5)24-25-38)28-36(27-34)40-31-33(8-3)22-10-7-2/h26-28,32-33,38H,6-25,29-31H2,1-5H3.
What are the key properties of 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol?
2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol has a molecular weight of 561.94 g/mol, XLogP of 9.85, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2-ethylhexoxy)-5-pentadecylphenoxy]-2-methylpropyl]-methylamino]ethanol is sourced from PubChem (CID 176949205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).