3,3-dimethyl-1-oct-1-ynylazetidine

C13H23N — CID 134922798

IUPAC3,3-dimethyl-1-oct-1-ynylazetidine
SMILESCCCCCCC#CN1CC(C)(C)C1
InChIInChI=1S/C13H23N/c1-4-5-6-7-8-9-10-14-11-13(2,3)12-14/h4-8,11-12H2,1-3H3
InChIKeyTXUWQDIKQQDAOC-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.26
Rot. Bonds4

About 3,3-dimethyl-1-oct-1-ynylazetidine

3,3-dimethyl-1-oct-1-ynylazetidine (PubChem CID 134922798) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-oct-1-ynylazetidine.

Molecular Properties

Compound Name3,3-dimethyl-1-oct-1-ynylazetidine
PubChem CID134922798
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3,3-dimethyl-1-oct-1-ynylazetidine
SMILESCCCCCCC#CN1CC(C)(C)C1
InChIInChI=1S/C13H23N/c1-4-5-6-7-8-9-10-14-11-13(2,3)12-14/h4-8,11-12H2,1-3H3
InChIKeyTXUWQDIKQQDAOC-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-oct-1-ynylazetidine?
The IUPAC name of 3,3-dimethyl-1-oct-1-ynylazetidine (CID 134922798) is 3,3-dimethyl-1-oct-1-ynylazetidine.
What is the SMILES notation for 3,3-dimethyl-1-oct-1-ynylazetidine?
The canonical SMILES for 3,3-dimethyl-1-oct-1-ynylazetidine is CCCCCCC#CN1CC(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-oct-1-ynylazetidine?
The InChIKey is TXUWQDIKQQDAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-5-6-7-8-9-10-14-11-13(2,3)12-14/h4-8,11-12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-oct-1-ynylazetidine?
3,3-dimethyl-1-oct-1-ynylazetidine has a molecular weight of 193.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-oct-1-ynylazetidine is sourced from PubChem (CID 134922798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).