5-azido-4,4-dimethylhexan-3-one

C8H15N3O — CID 118297127

IUPAC5-azido-4,4-dimethylhexan-3-one
SMILESCCC(=O)C(C)(C)C(C)N=[N+]=[N-]
InChIInChI=1S/C8H15N3O/c1-5-7(12)8(3,4)6(2)10-11-9/h6H,5H2,1-4H3
InChIKeyYCNZMITYIKNBKD-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.69
Rot. Bonds4

About 5-azido-4,4-dimethylhexan-3-one

5-azido-4,4-dimethylhexan-3-one (PubChem CID 118297127) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-azido-4,4-dimethylhexan-3-one.

Molecular Properties

Compound Name5-azido-4,4-dimethylhexan-3-one
PubChem CID118297127
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name5-azido-4,4-dimethylhexan-3-one
SMILESCCC(=O)C(C)(C)C(C)N=[N+]=[N-]
InChIInChI=1S/C8H15N3O/c1-5-7(12)8(3,4)6(2)10-11-9/h6H,5H2,1-4H3
InChIKeyYCNZMITYIKNBKD-UHFFFAOYSA-N
XLogP2.69
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azidopropane-1,1,1-triol
CID 141130281
3-azido-2-ethylbutanoic acid
CID 151456809
2-azidopropanoic acid
CID 14720889
ethyl (2S)-2-azidopropanoate
CID 15266179
(2S)-2-azido-3,3-dimethylbutanamide
CID 151787288
2-azido-4-methylpentan-3-one
CID 150180887
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
2-azido-6-(5-azido-4-oxohexoxy)hexan-3-one
CID 148848612
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173
2-azido-N-propylpropanamide
CID 61373269
2,4-diazidopentane
CID 78066525
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803

Frequently Asked Questions

What is the IUPAC name of 5-azido-4,4-dimethylhexan-3-one?
The IUPAC name of 5-azido-4,4-dimethylhexan-3-one (CID 118297127) is 5-azido-4,4-dimethylhexan-3-one.
What is the SMILES notation for 5-azido-4,4-dimethylhexan-3-one?
The canonical SMILES for 5-azido-4,4-dimethylhexan-3-one is CCC(=O)C(C)(C)C(C)N=[N+]=[N-].
What is the InChIKey of 5-azido-4,4-dimethylhexan-3-one?
The InChIKey is YCNZMITYIKNBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-5-7(12)8(3,4)6(2)10-11-9/h6H,5H2,1-4H3.
What are the key properties of 5-azido-4,4-dimethylhexan-3-one?
5-azido-4,4-dimethylhexan-3-one has a molecular weight of 169.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4,4-dimethylhexan-3-one is sourced from PubChem (CID 118297127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).