1-(3-chlorohexyl)-2-cyclobutylbenzene

C16H23Cl — CID 114606490

IUPAC1-(3-chlorohexyl)-2-cyclobutylbenzene
SMILESCCCC(Cl)CCc1ccccc1C1CCC1
InChIInChI=1S/C16H23Cl/c1-2-6-15(17)12-11-14-7-3-4-10-16(14)13-8-5-9-13/h3-4,7,10,13,15H,2,5-6,8-9,11-12H2,1H3
InChIKeyCTTJALGFCOUXLE-UHFFFAOYSA-N
MW250.81 g/mol
LogP5.29
Rot. Bonds6

About 1-(3-chlorohexyl)-2-cyclobutylbenzene

1-(3-chlorohexyl)-2-cyclobutylbenzene (PubChem CID 114606490) has the molecular formula C16H23Cl and a molecular weight of 250.81 g/mol. Its IUPAC name is 1-(3-chlorohexyl)-2-cyclobutylbenzene.

Molecular Properties

Compound Name1-(3-chlorohexyl)-2-cyclobutylbenzene
PubChem CID114606490
Molecular FormulaC16H23Cl
Molecular Weight250.81 g/mol
Exact Mass250.15
IUPAC Name1-(3-chlorohexyl)-2-cyclobutylbenzene
SMILESCCCC(Cl)CCc1ccccc1C1CCC1
InChIInChI=1S/C16H23Cl/c1-2-6-15(17)12-11-14-7-3-4-10-16(14)13-8-5-9-13/h3-4,7,10,13,15H,2,5-6,8-9,11-12H2,1H3
InChIKeyCTTJALGFCOUXLE-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorohexyl)-2-cyclobutylbenzene?
The IUPAC name of 1-(3-chlorohexyl)-2-cyclobutylbenzene (CID 114606490) is 1-(3-chlorohexyl)-2-cyclobutylbenzene.
What is the SMILES notation for 1-(3-chlorohexyl)-2-cyclobutylbenzene?
The canonical SMILES for 1-(3-chlorohexyl)-2-cyclobutylbenzene is CCCC(Cl)CCc1ccccc1C1CCC1.
What is the InChIKey of 1-(3-chlorohexyl)-2-cyclobutylbenzene?
The InChIKey is CTTJALGFCOUXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl/c1-2-6-15(17)12-11-14-7-3-4-10-16(14)13-8-5-9-13/h3-4,7,10,13,15H,2,5-6,8-9,11-12H2,1H3.
What are the key properties of 1-(3-chlorohexyl)-2-cyclobutylbenzene?
1-(3-chlorohexyl)-2-cyclobutylbenzene has a molecular weight of 250.81 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorohexyl)-2-cyclobutylbenzene is sourced from PubChem (CID 114606490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).