4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine

C12H22ClNO — CID 102745258

IUPAC4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(C/C=C/CCl)CC(C)(C)O1
InChIInChI=1S/C12H22ClNO/c1-11(2)9-14(8-6-5-7-13)10-12(3,4)15-11/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyMCCNWGSOZMJBCX-AATRIKPKSA-N
MW231.77 g/mol
LogP2.67
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine

4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine (PubChem CID 102745258) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine
PubChem CID102745258
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine
SMILESCC1(C)CN(C/C=C/CCl)CC(C)(C)O1
InChIInChI=1S/C12H22ClNO/c1-11(2)9-14(8-6-5-7-13)10-12(3,4)15-11/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyMCCNWGSOZMJBCX-AATRIKPKSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine (CID 102745258) is 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine is CC1(C)CN(C/C=C/CCl)CC(C)(C)O1.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine?
The InChIKey is MCCNWGSOZMJBCX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-11(2)9-14(8-6-5-7-13)10-12(3,4)15-11/h5-6H,7-10H2,1-4H3/b6-5+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine?
4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine has a molecular weight of 231.77 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enyl]-2,2,6,6-tetramethylmorpholine is sourced from PubChem (CID 102745258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).