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'}

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Related Compounds

1-[5-[3-[4,4-dimethyl-5-(tetrazol-1-yl)pentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]tetrazole
CID 18752704
1-ethyltetrazole;sulfane
CID 174767035
4-(tetrazol-1-ylmethyl)benzaldehyde
CID 86665339
CID 91566338
CID 91566338
tetrazol-1-ylmethanamine;hydrochloride
CID 172738284
N-(1-amino-2-methylpropan-2-yl)-2-(tetrazol-1-yl)acetamide
CID 63193881
1-(2-methylsulfanylethyl)tetrazole
CID 156641910
1-(3-methylbutyl)tetrazole
CID 23273423
(2R)-1-(tetrazol-1-yl)propan-2-ol
CID 130444903
4-amino-3,3-dimethylbutanal
CID 18683027
ethyl 2-(tetrazol-1-yl)acetate
CID 14415264
N-ethyl-2-(tetrazol-1-yl)acetamide
CID 130679342

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).