[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane

C19H29Cl — CID 65023335

IUPAC[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
SMILESCCC(C)c1ccc(C(Cl)C2CCCCCCC2)cc1
InChIInChI=1S/C19H29Cl/c1-3-15(2)16-11-13-18(14-12-16)19(20)17-9-7-5-4-6-8-10-17/h11-15,17,19H,3-10H2,1-2H3
InChIKeyJQEXXSXTKZLXAV-UHFFFAOYSA-N
MW292.89 g/mol
LogP6.84
Rot. Bonds4

About [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane

[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane (PubChem CID 65023335) has the molecular formula C19H29Cl and a molecular weight of 292.89 g/mol. Its IUPAC name is [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane.

Molecular Properties

Compound Name[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
PubChem CID65023335
Molecular FormulaC19H29Cl
Molecular Weight292.89 g/mol
Exact Mass292.20
IUPAC Name[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
SMILESCCC(C)c1ccc(C(Cl)C2CCCCCCC2)cc1
InChIInChI=1S/C19H29Cl/c1-3-15(2)16-11-13-18(14-12-16)19(20)17-9-7-5-4-6-8-10-17/h11-15,17,19H,3-10H2,1-2H3
InChIKeyJQEXXSXTKZLXAV-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.89
LogP ≤ 56.84
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 [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane?
The IUPAC name of [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane (CID 65023335) is [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane.
What is the SMILES notation for [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane?
The canonical SMILES for [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane is CCC(C)c1ccc(C(Cl)C2CCCCCCC2)cc1.
What is the InChIKey of [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane?
The InChIKey is JQEXXSXTKZLXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl/c1-3-15(2)16-11-13-18(14-12-16)19(20)17-9-7-5-4-6-8-10-17/h11-15,17,19H,3-10H2,1-2H3.
What are the key properties of [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane?
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane has a molecular weight of 292.89 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-butan-2-ylphenyl)-chloromethyl]cyclooctane is sourced from PubChem (CID 65023335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).