2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate

C11H21NO3 — CID 102116750

IUPAC2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(C)CC(O)CC
InChIInChI=1S/C11H21NO3/c1-4-6-11(14)15-8-7-12(3)9-10(13)5-2/h4,6,10,13H,5,7-9H2,1-3H3/b6-4+
InChIKeyZCCXTGUBPYORBX-GQCTYLIASA-N
MW215.29 g/mol
LogP0.81
Rot. Bonds7

About 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate

2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate (PubChem CID 102116750) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate
PubChem CID102116750
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCN(C)CC(O)CC
InChIInChI=1S/C11H21NO3/c1-4-6-11(14)15-8-7-12(3)9-10(13)5-2/h4,6,10,13H,5,7-9H2,1-3H3/b6-4+
InChIKeyZCCXTGUBPYORBX-GQCTYLIASA-N
XLogP0.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate (CID 102116750) is 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCN(C)CC(O)CC.
What is the InChIKey of 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate?
The InChIKey is ZCCXTGUBPYORBX-GQCTYLIASA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-6-11(14)15-8-7-12(3)9-10(13)5-2/h4,6,10,13H,5,7-9H2,1-3H3/b6-4+.
What are the key properties of 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate?
2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate has a molecular weight of 215.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxybutyl(methyl)amino]ethyl (E)-but-2-enoate is sourced from PubChem (CID 102116750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).