(3-ethynyl-6-iodohexyl)benzene

C14H17I — CID 11197722

IUPAC(3-ethynyl-6-iodohexyl)benzene
SMILESC#CC(CCCI)CCc1ccccc1
InChIInChI=1S/C14H17I/c1-2-13(9-6-12-15)10-11-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2
InChIKeyLHNKRDYIBPWZCN-UHFFFAOYSA-N
MW312.19 g/mol
LogP4.08
Rot. Bonds6

About (3-ethynyl-6-iodohexyl)benzene

(3-ethynyl-6-iodohexyl)benzene (PubChem CID 11197722) has the molecular formula C14H17I and a molecular weight of 312.19 g/mol. Its IUPAC name is (3-ethynyl-6-iodohexyl)benzene.

Molecular Properties

Compound Name(3-ethynyl-6-iodohexyl)benzene
PubChem CID11197722
Molecular FormulaC14H17I
Molecular Weight312.19 g/mol
Exact Mass312.04
IUPAC Name(3-ethynyl-6-iodohexyl)benzene
SMILESC#CC(CCCI)CCc1ccccc1
InChIInChI=1S/C14H17I/c1-2-13(9-6-12-15)10-11-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2
InChIKeyLHNKRDYIBPWZCN-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

(7-azido-3-ethynylheptyl)benzene
CID 132522566
tert-butyl-dimethyl-[7-(2-phenylethyl)non-8-ynoxy]silane
CID 132522568
7-iodoheptylbenzene
CID 14529673
2-iodoethylbenzene;zinc
CID 70126598
8-iodooct-4-ynylbenzene
CID 139920502
(2R)-1-iodo-4-phenylbutan-2-ol
CID 142003029
2-(methylaminomethyl)-4-phenylbutanenitrile
CID 129015746
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
1-phenylhept-6-yn-3-ol
CID 63657298
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
5-phenylpent-1-yn-3-yl N,N-diphenylcarbamate
CID 86180913

Frequently Asked Questions

What is the IUPAC name of (3-ethynyl-6-iodohexyl)benzene?
The IUPAC name of (3-ethynyl-6-iodohexyl)benzene (CID 11197722) is (3-ethynyl-6-iodohexyl)benzene.
What is the SMILES notation for (3-ethynyl-6-iodohexyl)benzene?
The canonical SMILES for (3-ethynyl-6-iodohexyl)benzene is C#CC(CCCI)CCc1ccccc1.
What is the InChIKey of (3-ethynyl-6-iodohexyl)benzene?
The InChIKey is LHNKRDYIBPWZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17I/c1-2-13(9-6-12-15)10-11-14-7-4-3-5-8-14/h1,3-5,7-8,13H,6,9-12H2.
What are the key properties of (3-ethynyl-6-iodohexyl)benzene?
(3-ethynyl-6-iodohexyl)benzene has a molecular weight of 312.19 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyl-6-iodohexyl)benzene is sourced from PubChem (CID 11197722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).