3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal

C9H16N4O — CID 129162836

IUPAC3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal
SMILESCC(CC=O)CC(C)Cc1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-7(3-4-14)5-8(2)6-9-10-12-13-11-9/h4,7-8H,3,5-6H2,1-2H3,(H,10,11,12,13)
InChIKeyKKKMXDKZFZELMQ-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.99
Rot. Bonds6

About 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal

3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal (PubChem CID 129162836) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal.

Molecular Properties

Compound Name3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal
PubChem CID129162836
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal
SMILESCC(CC=O)CC(C)Cc1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-7(3-4-14)5-8(2)6-9-10-12-13-11-9/h4,7-8H,3,5-6H2,1-2H3,(H,10,11,12,13)
InChIKeyKKKMXDKZFZELMQ-UHFFFAOYSA-N
XLogP0.99
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal?
The IUPAC name of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal (CID 129162836) is 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal.
What is the SMILES notation for 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal?
The canonical SMILES for 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal is CC(CC=O)CC(C)Cc1nn[nH]n1.
What is the InChIKey of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal?
The InChIKey is KKKMXDKZFZELMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-7(3-4-14)5-8(2)6-9-10-12-13-11-9/h4,7-8H,3,5-6H2,1-2H3,(H,10,11,12,13).
What are the key properties of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal?
3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal has a molecular weight of 196.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanal is sourced from PubChem (CID 129162836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).