2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate

C12H22N2O4 — CID 6436690

IUPAC2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
SMILESCCC(C)(/N=N/C(C)(CC)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H22N2O4/c1-7-11(5,17-9(3)15)13-14-12(6,8-2)18-10(4)16/h7-8H2,1-6H3/b14-13+
InChIKeyATFXTFMLMZLRII-BUHFOSPRSA-N
MW258.32 g/mol
LogP2.82
Rot. Bonds6

About 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate

2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate (PubChem CID 6436690) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate.

Molecular Properties

Compound Name2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
PubChem CID6436690
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
SMILESCCC(C)(/N=N/C(C)(CC)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H22N2O4/c1-7-11(5,17-9(3)15)13-14-12(6,8-2)18-10(4)16/h7-8H2,1-6H3/b14-13+
InChIKeyATFXTFMLMZLRII-BUHFOSPRSA-N
XLogP2.82
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate?
The IUPAC name of 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate (CID 6436690) is 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate.
What is the SMILES notation for 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate?
The canonical SMILES for 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate is CCC(C)(/N=N/C(C)(CC)OC(C)=O)OC(C)=O.
What is the InChIKey of 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate?
The InChIKey is ATFXTFMLMZLRII-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-11(5,17-9(3)15)13-14-12(6,8-2)18-10(4)16/h7-8H2,1-6H3/b14-13+.
What are the key properties of 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate?
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate has a molecular weight of 258.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate is sourced from PubChem (CID 6436690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).