1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene

C15H17Cl — CID 116506471

IUPAC1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene
SMILESClCCCC#Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C15H17Cl/c16-12-3-1-2-5-13-8-10-15(11-9-13)14-6-4-7-14/h8-11,14H,1,3-4,6-7,12H2
InChIKeyLILIBFXZJHVOIF-UHFFFAOYSA-N
MW232.75 g/mol
LogP4.32
Rot. Bonds3

About 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene

1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene (PubChem CID 116506471) has the molecular formula C15H17Cl and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene.

Molecular Properties

Compound Name1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene
PubChem CID116506471
Molecular FormulaC15H17Cl
Molecular Weight232.75 g/mol
Exact Mass232.10
IUPAC Name1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene
SMILESClCCCC#Cc1ccc(C2CCC2)cc1
InChIInChI=1S/C15H17Cl/c16-12-3-1-2-5-13-8-10-15(11-9-13)14-6-4-7-14/h8-11,14H,1,3-4,6-7,12H2
InChIKeyLILIBFXZJHVOIF-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-chloropent-1-ynyl)-4-cyclobutylbenzene?
The IUPAC name of 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene (CID 116506471) is 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene.
What is the SMILES notation for 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene?
The canonical SMILES for 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene is ClCCCC#Cc1ccc(C2CCC2)cc1.
What is the InChIKey of 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene?
The InChIKey is LILIBFXZJHVOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl/c16-12-3-1-2-5-13-8-10-15(11-9-13)14-6-4-7-14/h8-11,14H,1,3-4,6-7,12H2.
What are the key properties of 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene?
1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene has a molecular weight of 232.75 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-1-ynyl)-4-cyclobutylbenzene is sourced from PubChem (CID 116506471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).