2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine

C11H19NO — CID 139302734

IUPAC2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine
SMILESC=C/C=C/C1CN(C(C)C)CCO1
InChIInChI=1S/C11H19NO/c1-4-5-6-11-9-12(10(2)3)7-8-13-11/h4-6,10-11H,1,7-9H2,2-3H3/b6-5+
InChIKeyMOAGZPOQEVWMAT-AATRIKPKSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds3

About 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine

2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine (PubChem CID 139302734) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine
PubChem CID139302734
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine
SMILESC=C/C=C/C1CN(C(C)C)CCO1
InChIInChI=1S/C11H19NO/c1-4-5-6-11-9-12(10(2)3)7-8-13-11/h4-6,10-11H,1,7-9H2,2-3H3/b6-5+
InChIKeyMOAGZPOQEVWMAT-AATRIKPKSA-N
XLogP1.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine (CID 139302734) is 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine is C=C/C=C/C1CN(C(C)C)CCO1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine?
The InChIKey is MOAGZPOQEVWMAT-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-6-11-9-12(10(2)3)7-8-13-11/h4-6,10-11H,1,7-9H2,2-3H3/b6-5+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine?
2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine has a molecular weight of 181.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 139302734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).