8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one

C15H29N3O — CID 146777292

IUPAC8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)CC(CCCCN=[N+]=[N-])C(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O/c1-14(2,3)11-12(13(19)15(4,5)6)9-7-8-10-17-18-16/h12H,7-11H2,1-6H3
InChIKeyRSYYIBDZNVOMAW-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.13
Rot. Bonds7

About 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one

8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one (PubChem CID 146777292) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
PubChem CID146777292
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)CC(CCCCN=[N+]=[N-])C(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O/c1-14(2,3)11-12(13(19)15(4,5)6)9-7-8-10-17-18-16/h12H,7-11H2,1-6H3
InChIKeyRSYYIBDZNVOMAW-UHFFFAOYSA-N
XLogP5.13
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

(4R)-4-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)octan-3-one
CID 159239549
(2S)-2,6-diazidohexanoic acid
CID 101430733
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
N-(3-azidopropyl)-3,5,5-trimethylhexanamide
CID 61344869
6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
CID 138694284
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122
N-(4-azidobutyl)-2-ethylhexanamide
CID 106386552
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
2-(2-azidoethylamino)-4,4-dimethylpentanamide
CID 66190065
(2S)-2-amino-12-azido-8-oxododecanoic acid
CID 157429021
16-azidohexadecan-2-one
CID 56624829

Frequently Asked Questions

What is the IUPAC name of 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The IUPAC name of 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one (CID 146777292) is 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one.
What is the SMILES notation for 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The canonical SMILES for 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one is CC(C)(C)CC(CCCCN=[N+]=[N-])C(=O)C(C)(C)C.
What is the InChIKey of 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The InChIKey is RSYYIBDZNVOMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-14(2,3)11-12(13(19)15(4,5)6)9-7-8-10-17-18-16/h12H,7-11H2,1-6H3.
What are the key properties of 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one has a molecular weight of 267.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one is sourced from PubChem (CID 146777292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).