3-methylhex-4-yn-2-ylbenzene

C13H16 — CID 83936546

IUPAC3-methylhex-4-yn-2-ylbenzene
SMILESCC#CC(C)C(C)c1ccccc1
InChIInChI=1S/C13H16/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9-12H,1-3H3
InChIKeyGWMKCVPAOSEKDN-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.45
Rot. Bonds2

About 3-methylhex-4-yn-2-ylbenzene

3-methylhex-4-yn-2-ylbenzene (PubChem CID 83936546) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methylhex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name3-methylhex-4-yn-2-ylbenzene
PubChem CID83936546
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name3-methylhex-4-yn-2-ylbenzene
SMILESCC#CC(C)C(C)c1ccccc1
InChIInChI=1S/C13H16/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9-12H,1-3H3
InChIKeyGWMKCVPAOSEKDN-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
1,1-diphenylpropan-2-ylbenzene
CID 3664636
methane;[(2S)-3-methylbutan-2-yl]benzene;[(2R)-3-methylbutan-2-yl]benzene
CID 162029093
3-fluorobutan-2-ylbenzene
CID 159211068
(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
CID 56957625
1,1-dihydroperoxypropan-2-ylbenzene
CID 135041472
1-(3-methylhex-4-yn-2-yl)-2-(2-methylpropoxy)benzene
CID 83932479
acetonitrile;cumene
CID 141203612
propan-2-ylcyclodecapentaene
CID 123508933
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
benzene;cumene
CID 157215889

Frequently Asked Questions

What is the IUPAC name of 3-methylhex-4-yn-2-ylbenzene?
The IUPAC name of 3-methylhex-4-yn-2-ylbenzene (CID 83936546) is 3-methylhex-4-yn-2-ylbenzene.
What is the SMILES notation for 3-methylhex-4-yn-2-ylbenzene?
The canonical SMILES for 3-methylhex-4-yn-2-ylbenzene is CC#CC(C)C(C)c1ccccc1.
What is the InChIKey of 3-methylhex-4-yn-2-ylbenzene?
The InChIKey is GWMKCVPAOSEKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-4-8-11(2)12(3)13-9-6-5-7-10-13/h5-7,9-12H,1-3H3.
What are the key properties of 3-methylhex-4-yn-2-ylbenzene?
3-methylhex-4-yn-2-ylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhex-4-yn-2-ylbenzene is sourced from PubChem (CID 83936546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).