3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal

C7H12N4O2 — CID 107046138

IUPAC3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal
SMILESCn1nnc(CC(C)(O)CC=O)n1
InChIInChI=1S/C7H12N4O2/c1-7(13,3-4-12)5-6-8-10-11(2)9-6/h4,13H,3,5H2,1-2H3
InChIKeyCLSGIOGHLWBDNR-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.91
Rot. Bonds4

About 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal

3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal (PubChem CID 107046138) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal
PubChem CID107046138
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal
SMILESCn1nnc(CC(C)(O)CC=O)n1
InChIInChI=1S/C7H12N4O2/c1-7(13,3-4-12)5-6-8-10-11(2)9-6/h4,13H,3,5H2,1-2H3
InChIKeyCLSGIOGHLWBDNR-UHFFFAOYSA-N
XLogP-0.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045107
2-methyl-1-(2-methyltetrazol-5-yl)-4-(propan-2-ylamino)butan-2-ol
CID 107057645
5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-methyltetrazole
CID 107058457
1-(3-fluorophenyl)-2-methyl-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107046487
N-ethyl-2,2-dimethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053097
1-amino-2-[(2-methyltetrazol-5-yl)methyl]butan-2-ol
CID 107046307
2,3-dimethyl-1-(2-methyltetrazol-5-yl)butan-2-amine
CID 107046659
4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
1-(2-methyltetrazol-5-yl)-2-thiophen-2-ylpropan-2-ol
CID 107045764
3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid
CID 107061624
N-ethyl-3,3-dimethyl-2-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
CID 107053527
2-formamido-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107043216

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal (CID 107046138) is 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal is Cn1nnc(CC(C)(O)CC=O)n1.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal?
The InChIKey is CLSGIOGHLWBDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-7(13,3-4-12)5-6-8-10-11(2)9-6/h4,13H,3,5H2,1-2H3.
What are the key properties of 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal?
3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal has a molecular weight of 184.20 g/mol, XLogP of -0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-methyltetrazol-5-yl)butanal is sourced from PubChem (CID 107046138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).