1-azido-7,7-dimethyloct-4-yne

C10H17N3 — CID 172538578

IUPAC1-azido-7,7-dimethyloct-4-yne
SMILESCC(C)(C)CC#CCCCN=[N+]=[N-]
InChIInChI=1S/C10H17N3/c1-10(2,3)8-6-4-5-7-9-12-13-11/h5,7-9H2,1-3H3
InChIKeySCJWZIXEMGILKI-UHFFFAOYSA-N
MW179.27 g/mol
LogP3.52
Rot. Bonds3

About 1-azido-7,7-dimethyloct-4-yne

1-azido-7,7-dimethyloct-4-yne (PubChem CID 172538578) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-azido-7,7-dimethyloct-4-yne.

Molecular Properties

Compound Name1-azido-7,7-dimethyloct-4-yne
PubChem CID172538578
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-azido-7,7-dimethyloct-4-yne
SMILESCC(C)(C)CC#CCCCN=[N+]=[N-]
InChIInChI=1S/C10H17N3/c1-10(2,3)8-6-4-5-7-9-12-13-11/h5,7-9H2,1-3H3
InChIKeySCJWZIXEMGILKI-UHFFFAOYSA-N
XLogP3.52
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 1-azido-7,7-dimethyloct-4-yne?
The IUPAC name of 1-azido-7,7-dimethyloct-4-yne (CID 172538578) is 1-azido-7,7-dimethyloct-4-yne.
What is the SMILES notation for 1-azido-7,7-dimethyloct-4-yne?
The canonical SMILES for 1-azido-7,7-dimethyloct-4-yne is CC(C)(C)CC#CCCCN=[N+]=[N-].
What is the InChIKey of 1-azido-7,7-dimethyloct-4-yne?
The InChIKey is SCJWZIXEMGILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(2,3)8-6-4-5-7-9-12-13-11/h5,7-9H2,1-3H3.
What are the key properties of 1-azido-7,7-dimethyloct-4-yne?
1-azido-7,7-dimethyloct-4-yne has a molecular weight of 179.27 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-7,7-dimethyloct-4-yne is sourced from PubChem (CID 172538578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).