3,3-dimethyl-4-(tetrazol-1-yl)butanal

C7H12N4O — CID 87689060

IUPAC3,3-dimethyl-4-(tetrazol-1-yl)butanal
SMILESCC(C)(CC=O)Cn1cnnn1
InChIInChI=1S/C7H12N4O/c1-7(2,3-4-12)5-11-6-8-9-10-11/h4,6H,3,5H2,1-2H3
InChIKeyATLVMXWPPZIASA-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.29
Rot. Bonds4

About 3,3-dimethyl-4-(tetrazol-1-yl)butanal

3,3-dimethyl-4-(tetrazol-1-yl)butanal (PubChem CID 87689060) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 3,3-dimethyl-4-(tetrazol-1-yl)butanal.

Molecular Properties

Compound Name3,3-dimethyl-4-(tetrazol-1-yl)butanal
PubChem CID87689060
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name3,3-dimethyl-4-(tetrazol-1-yl)butanal
SMILESCC(C)(CC=O)Cn1cnnn1
InChIInChI=1S/C7H12N4O/c1-7(2,3-4-12)5-11-6-8-9-10-11/h4,6H,3,5H2,1-2H3
InChIKeyATLVMXWPPZIASA-UHFFFAOYSA-N
XLogP0.29
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-4-(tetrazol-1-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(tetrazol-1-yl)butanal?
The IUPAC name of 3,3-dimethyl-4-(tetrazol-1-yl)butanal (CID 87689060) is 3,3-dimethyl-4-(tetrazol-1-yl)butanal.
What is the SMILES notation for 3,3-dimethyl-4-(tetrazol-1-yl)butanal?
The canonical SMILES for 3,3-dimethyl-4-(tetrazol-1-yl)butanal is CC(C)(CC=O)Cn1cnnn1.
What is the InChIKey of 3,3-dimethyl-4-(tetrazol-1-yl)butanal?
The InChIKey is ATLVMXWPPZIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-7(2,3-4-12)5-11-6-8-9-10-11/h4,6H,3,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-(tetrazol-1-yl)butanal?
3,3-dimethyl-4-(tetrazol-1-yl)butanal has a molecular weight of 168.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(tetrazol-1-yl)butanal is sourced from PubChem (CID 87689060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).