[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate

C18H25N3O2Se — CID 10739382

IUPAC[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(N=[N+]=[N-])C(C)(C)[Se]c1ccccc1
InChIInChI=1S/C18H25N3O2Se/c1-14(12-13-23-15(2)22)10-11-17(20-21-19)18(3,4)24-16-8-6-5-7-9-16/h5-9,12,17H,10-11,13H2,1-4H3/b14-12+
InChIKeyITXGCAZSLQRXJJ-WYMLVPIESA-N
MW394.38 g/mol
LogP4.18
Rot. Bonds9

About [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate

[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate (PubChem CID 10739382) has the molecular formula C18H25N3O2Se and a molecular weight of 394.38 g/mol. Its IUPAC name is [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate
PubChem CID10739382
Molecular FormulaC18H25N3O2Se
Molecular Weight394.38 g/mol
Exact Mass395.11
IUPAC Name[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(N=[N+]=[N-])C(C)(C)[Se]c1ccccc1
InChIInChI=1S/C18H25N3O2Se/c1-14(12-13-23-15(2)22)10-11-17(20-21-19)18(3,4)24-16-8-6-5-7-9-16/h5-9,12,17H,10-11,13H2,1-4H3/b14-12+
InChIKeyITXGCAZSLQRXJJ-WYMLVPIESA-N
XLogP4.18
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate?
The IUPAC name of [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate (CID 10739382) is [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate.
What is the SMILES notation for [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate?
The canonical SMILES for [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(N=[N+]=[N-])C(C)(C)[Se]c1ccccc1.
What is the InChIKey of [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate?
The InChIKey is ITXGCAZSLQRXJJ-WYMLVPIESA-N. The full InChI is InChI=1S/C18H25N3O2Se/c1-14(12-13-23-15(2)22)10-11-17(20-21-19)18(3,4)24-16-8-6-5-7-9-16/h5-9,12,17H,10-11,13H2,1-4H3/b14-12+.
What are the key properties of [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate?
[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate has a molecular weight of 394.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate is sourced from PubChem (CID 10739382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).