2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal

C9H16N4O — CID 155444822

IUPAC2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal
SMILESCC(C)(C=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-8(2,6-14)5-9(3,4)7-10-12-13-11-7/h6H,5H2,1-4H3,(H,10,11,12,13)
InChIKeyLVUFCGTWYRMNKX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.09
Rot. Bonds4

About 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal

2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal (PubChem CID 155444822) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal.

Molecular Properties

Compound Name2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal
PubChem CID155444822
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal
SMILESCC(C)(C=O)CC(C)(C)c1nn[nH]n1
InChIInChI=1S/C9H16N4O/c1-8(2,6-14)5-9(3,4)7-10-12-13-11-7/h6H,5H2,1-4H3,(H,10,11,12,13)
InChIKeyLVUFCGTWYRMNKX-UHFFFAOYSA-N
XLogP1.09
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.09
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 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal?
The IUPAC name of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal (CID 155444822) is 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal.
What is the SMILES notation for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal?
The canonical SMILES for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal is CC(C)(C=O)CC(C)(C)c1nn[nH]n1.
What is the InChIKey of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal?
The InChIKey is LVUFCGTWYRMNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-8(2,6-14)5-9(3,4)7-10-12-13-11-7/h6H,5H2,1-4H3,(H,10,11,12,13).
What are the key properties of 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal?
2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal has a molecular weight of 196.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-(2H-tetrazol-5-yl)pentanal is sourced from PubChem (CID 155444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).