(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one

C8H15NO3 — CID 23523949

IUPAC(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(CCO)CCO
InChIInChI=1S/C8H15NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,10-11H,4-7H2,1H3/b3-2+
InChIKeyWCOGNHBPOBGWLD-NSCUHMNNSA-N
MW173.21 g/mol
LogP-0.62
Rot. Bonds6

About (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one

(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one (PubChem CID 23523949) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one
PubChem CID23523949
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one
SMILESCC(=O)/C=C/N(CCO)CCO
InChIInChI=1S/C8H15NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,10-11H,4-7H2,1H3/b3-2+
InChIKeyWCOGNHBPOBGWLD-NSCUHMNNSA-N
XLogP-0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
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 (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one?
The IUPAC name of (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one (CID 23523949) is (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one.
What is the SMILES notation for (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one?
The canonical SMILES for (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one is CC(=O)/C=C/N(CCO)CCO.
What is the InChIKey of (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one?
The InChIKey is WCOGNHBPOBGWLD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h2-3,10-11H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one?
(E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one has a molecular weight of 173.21 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(2-hydroxyethyl)amino]but-3-en-2-one is sourced from PubChem (CID 23523949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).