6-(7-azidoheptoxy)-2-tert-butylhexanoic acid

C17H33N3O3 — CID 138694284

IUPAC6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
SMILESCC(C)(C)C(CCCCOCCCCCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H33N3O3/c1-17(2,3)15(16(21)22)11-7-10-14-23-13-9-6-4-5-8-12-19-20-18/h15H,4-14H2,1-3H3,(H,21,22)
InChIKeyWZICBMFLGAKEIA-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.18
Rot. Bonds14

About 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid

6-(7-azidoheptoxy)-2-tert-butylhexanoic acid (PubChem CID 138694284) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid.

Molecular Properties

Compound Name6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
PubChem CID138694284
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name6-(7-azidoheptoxy)-2-tert-butylhexanoic acid
SMILESCC(C)(C)C(CCCCOCCCCCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H33N3O3/c1-17(2,3)15(16(21)22)11-7-10-14-23-13-9-6-4-5-8-12-19-20-18/h15H,4-14H2,1-3H3,(H,21,22)
InChIKeyWZICBMFLGAKEIA-UHFFFAOYSA-N
XLogP5.18
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(6-azidohexoxymethyl)-2-methylpropane-1,3-diol
CID 102452687
tert-butyl 2-[2-[2-[2-(6-azidohexoxy)ethoxy]ethoxy]ethoxy]acetate
CID 135390378
5-azidopentyl acetate
CID 11159583
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
CID 176888922
1-azido-12-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane
CID 171471401
2-tert-butylicosanedioic acid
CID 138542827
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
1,5-bis(2-azidoethoxy)pentane
CID 130260836
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
(2S)-2,6-diazidohexanoic acid
CID 101430733
8-azido-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
CID 146777292
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574

Frequently Asked Questions

What is the IUPAC name of 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid?
The IUPAC name of 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid (CID 138694284) is 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid.
What is the SMILES notation for 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid?
The canonical SMILES for 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid is CC(C)(C)C(CCCCOCCCCCCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid?
The InChIKey is WZICBMFLGAKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-17(2,3)15(16(21)22)11-7-10-14-23-13-9-6-4-5-8-12-19-20-18/h15H,4-14H2,1-3H3,(H,21,22).
What are the key properties of 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid?
6-(7-azidoheptoxy)-2-tert-butylhexanoic acid has a molecular weight of 327.47 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-azidoheptoxy)-2-tert-butylhexanoic acid is sourced from PubChem (CID 138694284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).