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

C9H15IN4O — CID 163991968

IUPAC3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide
SMILESCC(CC(=O)I)CC(C)Cc1nn[nH]n1
InChIInChI=1S/C9H15IN4O/c1-6(4-8(10)15)3-7(2)5-9-11-13-14-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13,14)
InChIKeyUBKMDQLHSLSDGT-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.76
Rot. Bonds6

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

3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide (PubChem CID 163991968) has the molecular formula C9H15IN4O and a molecular weight of 322.15 g/mol. Its IUPAC name is 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide.

Molecular Properties

Compound Name3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide
PubChem CID163991968
Molecular FormulaC9H15IN4O
Molecular Weight322.15 g/mol
Exact Mass322.03
IUPAC Name3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide
SMILESCC(CC(=O)I)CC(C)Cc1nn[nH]n1
InChIInChI=1S/C9H15IN4O/c1-6(4-8(10)15)3-7(2)5-9-11-13-14-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13,14)
InChIKeyUBKMDQLHSLSDGT-UHFFFAOYSA-N
XLogP1.76
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide?
The IUPAC name of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide (CID 163991968) is 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide.
What is the SMILES notation for 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide?
The canonical SMILES for 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide is CC(CC(=O)I)CC(C)Cc1nn[nH]n1.
What is the InChIKey of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide?
The InChIKey is UBKMDQLHSLSDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN4O/c1-6(4-8(10)15)3-7(2)5-9-11-13-14-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13,14).
What are the key properties of 3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide?
3,5-dimethyl-6-(2H-tetrazol-5-yl)hexanoyl iodide has a molecular weight of 322.15 g/mol, XLogP of 1.76, 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)hexanoyl iodide is sourced from PubChem (CID 163991968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).