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

C21H31Cl — CID 19767130

IUPAC1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(Cl)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H31Cl/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(22)16-14-19/h4,13-18,21H,2-3,5-12H2,1H3
InChIKeyXHAYAQSAKYFJRS-UHFFFAOYSA-N
MW318.93 g/mol
LogP7.39
Rot. Bonds8

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

1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (PubChem CID 19767130) has the molecular formula C21H31Cl and a molecular weight of 318.93 g/mol. Its IUPAC name is 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
PubChem CID19767130
Molecular FormulaC21H31Cl
Molecular Weight318.93 g/mol
Exact Mass318.21
IUPAC Name1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
SMILESC=CCC(c1ccc(Cl)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C21H31Cl/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(22)16-14-19/h4,13-18,21H,2-3,5-12H2,1H3
InChIKeyXHAYAQSAKYFJRS-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
(4-butylcyclohexyl)-(4-chlorophenyl)methanol
CID 63426121
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
2-chloro-4-(3,4-difluorophenyl)-1-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 54366134

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The IUPAC name of 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene (CID 19767130) is 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is C=CCC(c1ccc(Cl)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
The InChIKey is XHAYAQSAKYFJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(22)16-14-19/h4,13-18,21H,2-3,5-12H2,1H3.
What are the key properties of 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene?
1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene has a molecular weight of 318.93 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene is sourced from PubChem (CID 19767130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).