[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide

C16H25I — CID 143352483

IUPAC[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
SMILESC#CC(C)[C@@H](CC)c1ccccc1.CCC.I
InChIInChI=1S/C13H16.C3H8.HI/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;1-3-2;/h1,6-11,13H,5H2,2-3H3;3H2,1-2H3;1H/t11?,13-;;/m1../s1
InChIKeyITKDFNDDAXFVEJ-RNVQNLIPSA-N
MW344.28 g/mol
LogP5.48
Rot. Bonds3

About [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide

[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide (PubChem CID 143352483) has the molecular formula C16H25I and a molecular weight of 344.28 g/mol. Its IUPAC name is [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide.

Molecular Properties

Compound Name[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
PubChem CID143352483
Molecular FormulaC16H25I
Molecular Weight344.28 g/mol
Exact Mass344.10
IUPAC Name[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
SMILESC#CC(C)[C@@H](CC)c1ccccc1.CCC.I
InChIInChI=1S/C13H16.C3H8.HI/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;1-3-2;/h1,6-11,13H,5H2,2-3H3;3H2,1-2H3;1H/t11?,13-;;/m1../s1
InChIKeyITKDFNDDAXFVEJ-RNVQNLIPSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
(2S)-3-phenylpentan-2-ol
CID 45048673
5-phenylhept-1-yn-4-ol
CID 115840091
(4-bromo-5-methylhexan-3-yl)benzene
CID 79298678
(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
CID 56957625
5-methyl-3-phenyloctan-4-ol
CID 107894691
3-methyl-5-phenylheptan-4-amine
CID 105017445
(1-ethynyl-2-phenylhexyl)benzene
CID 172706248
cumene;2-methylpropane;propane
CID 158125037
4-methyl-3-phenylhex-5-yn-2-one
CID 14713493
3-phenyl-N-propylpentan-2-amine
CID 66438754
1-methoxy-2-phenylpentan-3-amine
CID 103466357

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide?
The IUPAC name of [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide (CID 143352483) is [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide.
What is the SMILES notation for [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide?
The canonical SMILES for [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide is C#CC(C)[C@@H](CC)c1ccccc1.CCC.I.
What is the InChIKey of [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide?
The InChIKey is ITKDFNDDAXFVEJ-RNVQNLIPSA-N. The full InChI is InChI=1S/C13H16.C3H8.HI/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;1-3-2;/h1,6-11,13H,5H2,2-3H3;3H2,1-2H3;1H/t11?,13-;;/m1../s1.
What are the key properties of [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide?
[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide has a molecular weight of 344.28 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide is sourced from PubChem (CID 143352483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).