[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate

C21H41NO2 — CID 59574936

IUPAC[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C21H41NO2/c1-7-11-13-19(9-3)15-22(17-24-21(23)18(5)6)16-20(10-4)14-12-8-2/h19-20H,5,7-17H2,1-4,6H3
InChIKeyJXYZEYSWMFVOKB-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.80
Rot. Bonds15

About [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate

[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate (PubChem CID 59574936) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate
PubChem CID59574936
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C21H41NO2/c1-7-11-13-19(9-3)15-22(17-24-21(23)18(5)6)16-20(10-4)14-12-8-2/h19-20H,5,7-17H2,1-4,6H3
InChIKeyJXYZEYSWMFVOKB-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate?
The IUPAC name of [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate (CID 59574936) is [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate?
The canonical SMILES for [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCN(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate?
The InChIKey is JXYZEYSWMFVOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-7-11-13-19(9-3)15-22(17-24-21(23)18(5)6)16-20(10-4)14-12-8-2/h19-20H,5,7-17H2,1-4,6H3.
What are the key properties of [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate?
[bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate has a molecular weight of 339.56 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-ethylhexyl)amino]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59574936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).