1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene

C13H15Cl — CID 64985406

IUPAC1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C#CCCCl)cc1C
InChIInChI=1S/C13H15Cl/c1-10-8-12(3)13(9-11(10)2)6-4-5-7-14/h8-9H,5,7H2,1-3H3
InChIKeyIUNZMAJOOLRQNH-UHFFFAOYSA-N
MW206.72 g/mol
LogP3.59
Rot. Bonds1

About 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene

1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene (PubChem CID 64985406) has the molecular formula C13H15Cl and a molecular weight of 206.72 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
PubChem CID64985406
Molecular FormulaC13H15Cl
Molecular Weight206.72 g/mol
Exact Mass206.09
IUPAC Name1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C#CCCCl)cc1C
InChIInChI=1S/C13H15Cl/c1-10-8-12(3)13(9-11(10)2)6-4-5-7-14/h8-9H,5,7H2,1-3H3
InChIKeyIUNZMAJOOLRQNH-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene (CID 64985406) is 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(C#CCCCl)cc1C.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene?
The InChIKey is IUNZMAJOOLRQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl/c1-10-8-12(3)13(9-11(10)2)6-4-5-7-14/h8-9H,5,7H2,1-3H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene?
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene has a molecular weight of 206.72 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 64985406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).