hex-4-ynylbenzene

C12H13+ — CID 101200272

IUPAChex-4-ynylbenzene
SMILESCC#C[CH+]CCc1ccccc1
InChIInChI=1S/C12H13/c1-2-3-4-6-9-12-10-7-5-8-11-12/h4-5,7-8,10-11H,6,9H2,1H3/q+1
InChIKeyWWXJPRFTKCJPIO-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.85
Rot. Bonds3

About hex-4-ynylbenzene

hex-4-ynylbenzene (PubChem CID 101200272) has the molecular formula C12H13+ and a molecular weight of 157.24 g/mol. Its IUPAC name is hex-4-ynylbenzene.

Molecular Properties

Compound Namehex-4-ynylbenzene
PubChem CID101200272
Molecular FormulaC12H13+
Molecular Weight157.24 g/mol
Exact Mass157.10
IUPAC Namehex-4-ynylbenzene
SMILESCC#C[CH+]CCc1ccccc1
InChIInChI=1S/C12H13/c1-2-3-4-6-9-12-10-7-5-8-11-12/h4-5,7-8,10-11H,6,9H2,1H3/q+1
InChIKeyWWXJPRFTKCJPIO-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzene;2-phenylethylbenzene
CID 18982764
ethane;methane;2-phenylethylbenzene
CID 158652330
hafnium;2-phenylethylbenzene
CID 173109801
2-but-2-ynylsulfanylethylbenzene
CID 10997826
but-2-yne;ethane;hexylbenzene
CID 143283302
N-(2-phenylethyl)acetonitrilium
CID 102063980
2-methoxyethylbenzene
CID 19089
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
4-phenylbutylbenzene
CID 141301927
propylbenzene tetraiodide
CID 23321652
propylbenzene;hydrobromide
CID 70024036
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860

Frequently Asked Questions

What is the IUPAC name of hex-4-ynylbenzene?
The IUPAC name of hex-4-ynylbenzene (CID 101200272) is hex-4-ynylbenzene.
What is the SMILES notation for hex-4-ynylbenzene?
The canonical SMILES for hex-4-ynylbenzene is CC#C[CH+]CCc1ccccc1.
What is the InChIKey of hex-4-ynylbenzene?
The InChIKey is WWXJPRFTKCJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13/c1-2-3-4-6-9-12-10-7-5-8-11-12/h4-5,7-8,10-11H,6,9H2,1H3/q+1.
What are the key properties of hex-4-ynylbenzene?
hex-4-ynylbenzene has a molecular weight of 157.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-ynylbenzene is sourced from PubChem (CID 101200272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).