2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide

C13H22INO — CID 174245510

IUPAC2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide
SMILESC#CCC(C)(C)CC(C)(C)CNC(=O)CI
InChIInChI=1S/C13H22INO/c1-6-7-12(2,3)9-13(4,5)10-15-11(16)8-14/h1H,7-10H2,2-5H3,(H,15,16)
InChIKeyPVGKPTADLGIONO-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.00
Rot. Bonds6

About 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide

2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide (PubChem CID 174245510) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide.

Molecular Properties

Compound Name2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide
PubChem CID174245510
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide
SMILESC#CCC(C)(C)CC(C)(C)CNC(=O)CI
InChIInChI=1S/C13H22INO/c1-6-7-12(2,3)9-13(4,5)10-15-11(16)8-14/h1H,7-10H2,2-5H3,(H,15,16)
InChIKeyPVGKPTADLGIONO-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide?
The IUPAC name of 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide (CID 174245510) is 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide.
What is the SMILES notation for 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide?
The canonical SMILES for 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide is C#CCC(C)(C)CC(C)(C)CNC(=O)CI.
What is the InChIKey of 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide?
The InChIKey is PVGKPTADLGIONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO/c1-6-7-12(2,3)9-13(4,5)10-15-11(16)8-14/h1H,7-10H2,2-5H3,(H,15,16).
What are the key properties of 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide?
2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide has a molecular weight of 335.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2,2,4,4-tetramethylhept-6-ynyl)acetamide is sourced from PubChem (CID 174245510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).