1-chloro-4-hex-4-yn-2-ylbenzene

C12H13Cl — CID 83931166

IUPAC1-chloro-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10H,5H2,1-2H3
InChIKeyXEHXLXOEESWRRE-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.86
Rot. Bonds2

About 1-chloro-4-hex-4-yn-2-ylbenzene

1-chloro-4-hex-4-yn-2-ylbenzene (PubChem CID 83931166) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-chloro-4-hex-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-hex-4-yn-2-ylbenzene
PubChem CID83931166
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-chloro-4-hex-4-yn-2-ylbenzene
SMILESCC#CCC(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10H,5H2,1-2H3
InChIKeyXEHXLXOEESWRRE-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-hex-4-yn-2-ylbenzene?
The IUPAC name of 1-chloro-4-hex-4-yn-2-ylbenzene (CID 83931166) is 1-chloro-4-hex-4-yn-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-hex-4-yn-2-ylbenzene?
The canonical SMILES for 1-chloro-4-hex-4-yn-2-ylbenzene is CC#CCC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-hex-4-yn-2-ylbenzene?
The InChIKey is XEHXLXOEESWRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-3-4-5-10(2)11-6-8-12(13)9-7-11/h6-10H,5H2,1-2H3.
What are the key properties of 1-chloro-4-hex-4-yn-2-ylbenzene?
1-chloro-4-hex-4-yn-2-ylbenzene has a molecular weight of 192.69 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-hex-4-yn-2-ylbenzene is sourced from PubChem (CID 83931166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).