1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene

C21H33Cl — CID 18965949

IUPAC1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
SMILESCCCCCC1CCC(CCCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33Cl/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h14-19H,2-13H2,1H3
InChIKeyHIUNSOBYULHLCA-UHFFFAOYSA-N
MW320.95 g/mol
LogP7.44
Rot. Bonds9

About 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene

1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene (PubChem CID 18965949) has the molecular formula C21H33Cl and a molecular weight of 320.95 g/mol. Its IUPAC name is 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
PubChem CID18965949
Molecular FormulaC21H33Cl
Molecular Weight320.95 g/mol
Exact Mass320.23
IUPAC Name1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
SMILESCCCCCC1CCC(CCCCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33Cl/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h14-19H,2-13H2,1H3
InChIKeyHIUNSOBYULHLCA-UHFFFAOYSA-N
XLogP7.44
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 ≤ 57.44
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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Related Compounds

1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-chloro-4-[4-[2-[4-(4-nonylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54067509
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
1-pentyl-4-[(Z)-4-(4-pentylcyclohexyl)but-2-enyl]benzene
CID 173321823

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The IUPAC name of 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene (CID 18965949) is 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The canonical SMILES for 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene is CCCCCC1CCC(CCCCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene?
The InChIKey is HIUNSOBYULHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h14-19H,2-13H2,1H3.
What are the key properties of 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene?
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene has a molecular weight of 320.95 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene is sourced from PubChem (CID 18965949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).