1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene

C23H33Cl — CID 139629318

IUPAC1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
SMILESCC1CCC(CC/C=C/C2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H33Cl/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h3,5,14-21H,2,4,6-13H2,1H3/b5-3+
InChIKeyHZWAFHOGRHTVCD-HWKANZROSA-N
MW344.97 g/mol
LogP7.78
Rot. Bonds5

About 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene

1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene (PubChem CID 139629318) has the molecular formula C23H33Cl and a molecular weight of 344.97 g/mol. Its IUPAC name is 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
PubChem CID139629318
Molecular FormulaC23H33Cl
Molecular Weight344.97 g/mol
Exact Mass344.23
IUPAC Name1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
SMILESCC1CCC(CC/C=C/C2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C23H33Cl/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h3,5,14-21H,2,4,6-13H2,1H3/b5-3+
InChIKeyHZWAFHOGRHTVCD-HWKANZROSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.97
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884
1-chloro-4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]benzene
CID 19097942
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
1-[4-[(E)-4-(4-ethylcyclohexyl)but-1-enyl]cyclohexyl]-4-(trifluoromethyl)benzene
CID 139629431
1-chloro-4-[4-[4-(5-fluoropent-1-enyl)cyclohexyl]phenyl]benzene
CID 54385187
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene?
The IUPAC name of 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene (CID 139629318) is 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene is CC1CCC(CC/C=C/C2CCC(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene?
The InChIKey is HZWAFHOGRHTVCD-HWKANZROSA-N. The full InChI is InChI=1S/C23H33Cl/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h3,5,14-21H,2,4,6-13H2,1H3/b5-3+.
What are the key properties of 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene?
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene has a molecular weight of 344.97 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 139629318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).