1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene

C21H31I — CID 54022036

IUPAC1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESCCCCCC1CCC(C=CCCc2ccc(I)cc2)CC1
InChIInChI=1S/C21H31I/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h5,8,14-19H,2-4,6-7,9-13H2,1H3
InChIKeyKZOZENMFKXNGRV-UHFFFAOYSA-N
MW410.38 g/mol
LogP7.17
Rot. Bonds8

About 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene

1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 54022036) has the molecular formula C21H31I and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID54022036
Molecular FormulaC21H31I
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESCCCCCC1CCC(C=CCCc2ccc(I)cc2)CC1
InChIInChI=1S/C21H31I/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h5,8,14-19H,2-4,6-7,9-13H2,1H3
InChIKeyKZOZENMFKXNGRV-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
CID 67786658
5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
CID 67786870
5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
CID 67785856
2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130
(4-pentylphenyl) 4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzoate
CID 67857338
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 56627238
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 54022036) is 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene is CCCCCC1CCC(C=CCCc2ccc(I)cc2)CC1.
What is the InChIKey of 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is KZOZENMFKXNGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31I/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-20-14-16-21(22)17-15-20/h5,8,14-19H,2-4,6-7,9-13H2,1H3.
What are the key properties of 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene?
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 410.38 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 54022036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).