(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one

C9H15NO2 — CID 177231796

IUPAC(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1COCCN1C
InChIInChI=1S/C9H15NO2/c1-8(11)3-4-9-7-12-6-5-10(9)2/h3-4,9H,5-7H2,1-2H3/b4-3+/t9-/m1/s1
InChIKeyDYVHDWSNHPXYRA-CDAZIORVSA-N
MW169.22 g/mol
LogP0.46
Rot. Bonds2

About (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one

(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one (PubChem CID 177231796) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one
PubChem CID177231796
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1COCCN1C
InChIInChI=1S/C9H15NO2/c1-8(11)3-4-9-7-12-6-5-10(9)2/h3-4,9H,5-7H2,1-2H3/b4-3+/t9-/m1/s1
InChIKeyDYVHDWSNHPXYRA-CDAZIORVSA-N
XLogP0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one (CID 177231796) is (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1COCCN1C.
What is the InChIKey of (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one?
The InChIKey is DYVHDWSNHPXYRA-CDAZIORVSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(11)3-4-9-7-12-6-5-10(9)2/h3-4,9H,5-7H2,1-2H3/b4-3+/t9-/m1/s1.
What are the key properties of (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one?
(E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one has a molecular weight of 169.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R)-4-methylmorpholin-3-yl]but-3-en-2-one is sourced from PubChem (CID 177231796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).