1-hex-5-en-1-yn-3-yl-4-methylbenzene

C13H14 — CID 46854118

IUPAC1-hex-5-en-1-yn-3-yl-4-methylbenzene
SMILESC#CC(CC=C)c1ccc(C)cc1
InChIInChI=1S/C13H14/c1-4-6-12(5-2)13-9-7-11(3)8-10-13/h2,4,7-10,12H,1,6H2,3H3
InChIKeyDGTDPZKOFHVHDG-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.29
Rot. Bonds3

About 1-hex-5-en-1-yn-3-yl-4-methylbenzene

1-hex-5-en-1-yn-3-yl-4-methylbenzene (PubChem CID 46854118) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-hex-5-en-1-yn-3-yl-4-methylbenzene.

Molecular Properties

Compound Name1-hex-5-en-1-yn-3-yl-4-methylbenzene
PubChem CID46854118
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name1-hex-5-en-1-yn-3-yl-4-methylbenzene
SMILESC#CC(CC=C)c1ccc(C)cc1
InChIInChI=1S/C13H14/c1-4-6-12(5-2)13-9-7-11(3)8-10-13/h2,4,7-10,12H,1,6H2,3H3
InChIKeyDGTDPZKOFHVHDG-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-en-1-yn-3-yl-4-methylbenzene?
The IUPAC name of 1-hex-5-en-1-yn-3-yl-4-methylbenzene (CID 46854118) is 1-hex-5-en-1-yn-3-yl-4-methylbenzene.
What is the SMILES notation for 1-hex-5-en-1-yn-3-yl-4-methylbenzene?
The canonical SMILES for 1-hex-5-en-1-yn-3-yl-4-methylbenzene is C#CC(CC=C)c1ccc(C)cc1.
What is the InChIKey of 1-hex-5-en-1-yn-3-yl-4-methylbenzene?
The InChIKey is DGTDPZKOFHVHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-6-12(5-2)13-9-7-11(3)8-10-13/h2,4,7-10,12H,1,6H2,3H3.
What are the key properties of 1-hex-5-en-1-yn-3-yl-4-methylbenzene?
1-hex-5-en-1-yn-3-yl-4-methylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-en-1-yn-3-yl-4-methylbenzene is sourced from PubChem (CID 46854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).