3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one

C14H26N4O — CID 166851216

IUPAC3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one
SMILESCCCCCCC(CCCC)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C14H26N4O/c1-3-5-7-8-10-12(9-6-4-2)13(19)11-14-15-17-18-16-14/h12H,3-11H2,1-2H3,(H,15,16,17,18)
InChIKeyUGWFQKWGVKHCMC-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.09
Rot. Bonds11

About 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one

3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one (PubChem CID 166851216) has the molecular formula C14H26N4O and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one.

Molecular Properties

Compound Name3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one
PubChem CID166851216
Molecular FormulaC14H26N4O
Molecular Weight266.39 g/mol
Exact Mass266.21
IUPAC Name3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one
SMILESCCCCCCC(CCCC)C(=O)Cc1nn[nH]n1
InChIInChI=1S/C14H26N4O/c1-3-5-7-8-10-12(9-6-4-2)13(19)11-14-15-17-18-16-14/h12H,3-11H2,1-2H3,(H,15,16,17,18)
InChIKeyUGWFQKWGVKHCMC-UHFFFAOYSA-N
XLogP3.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one?
The IUPAC name of 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one (CID 166851216) is 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one.
What is the SMILES notation for 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one?
The canonical SMILES for 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one is CCCCCCC(CCCC)C(=O)Cc1nn[nH]n1.
What is the InChIKey of 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one?
The InChIKey is UGWFQKWGVKHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O/c1-3-5-7-8-10-12(9-6-4-2)13(19)11-14-15-17-18-16-14/h12H,3-11H2,1-2H3,(H,15,16,17,18).
What are the key properties of 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one?
3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one has a molecular weight of 266.39 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2H-tetrazol-5-yl)nonan-2-one is sourced from PubChem (CID 166851216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).