buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one

C13H19NO2 — CID 159378207

IUPACbuta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCOCC1.C=CC=C
InChIInChI=1S/C9H13NO2.C4H6/c1-3-8(2)9(11)10-4-6-12-7-5-10;1-3-4-2/h3H,1-2,4-7H2;3-4H,1-2H2
InChIKeyLKOVCQAZMPZSFD-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.95
Rot. Bonds3

About buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one

buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one (PubChem CID 159378207) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one.

Molecular Properties

Compound Namebuta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one
PubChem CID159378207
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebuta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCOCC1.C=CC=C
InChIInChI=1S/C9H13NO2.C4H6/c1-3-8(2)9(11)10-4-6-12-7-5-10;1-3-4-2/h3H,1-2,4-7H2;3-4H,1-2H2
InChIKeyLKOVCQAZMPZSFD-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one?
The IUPAC name of buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one (CID 159378207) is buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one.
What is the SMILES notation for buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one?
The canonical SMILES for buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one is C=CC(=C)C(=O)N1CCOCC1.C=CC=C.
What is the InChIKey of buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one?
The InChIKey is LKOVCQAZMPZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C4H6/c1-3-8(2)9(11)10-4-6-12-7-5-10;1-3-4-2/h3H,1-2,4-7H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one?
buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-methylidene-1-morpholin-4-ylbut-3-en-1-one is sourced from PubChem (CID 159378207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).