1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene

C21H33Cl — CID 90899911

IUPAC1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene
SMILESCCCCCCC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H33Cl/c1-4-5-6-7-9-19(16-17(2)3)21(14-8-15-21)18-10-12-20(22)13-11-18/h10-13,17,19H,4-9,14-16H2,1-3H3
InChIKeyOXOLMFYWQKAABH-UHFFFAOYSA-N
MW320.95 g/mol
LogP7.39
Rot. Bonds9

About 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene

1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene (PubChem CID 90899911) has the molecular formula C21H33Cl and a molecular weight of 320.95 g/mol. Its IUPAC name is 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene
PubChem CID90899911
Molecular FormulaC21H33Cl
Molecular Weight320.95 g/mol
Exact Mass320.23
IUPAC Name1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene
SMILESCCCCCCC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H33Cl/c1-4-5-6-7-9-19(16-17(2)3)21(14-8-15-21)18-10-12-20(22)13-11-18/h10-13,17,19H,4-9,14-16H2,1-3H3
InChIKeyOXOLMFYWQKAABH-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.95
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene?
The IUPAC name of 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene (CID 90899911) is 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene is CCCCCCC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene?
The InChIKey is OXOLMFYWQKAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl/c1-4-5-6-7-9-19(16-17(2)3)21(14-8-15-21)18-10-12-20(22)13-11-18/h10-13,17,19H,4-9,14-16H2,1-3H3.
What are the key properties of 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene?
1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene has a molecular weight of 320.95 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(2-methyldecan-4-yl)cyclobutyl]benzene is sourced from PubChem (CID 90899911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).