1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene

C23H38 — CID 143682920

IUPAC1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene
SMILESCCCCCCC1CCC([C@@H](C)Cc2cccc(CC)c2)CC1
InChIInChI=1S/C23H38/c1-4-6-7-8-10-21-13-15-23(16-14-21)19(3)17-22-12-9-11-20(5-2)18-22/h9,11-12,18-19,21,23H,4-8,10,13-17H2,1-3H3/t19-,21?,23?/m0/s1
InChIKeyWDEGUOUGMIHEJL-YGWXTMFKSA-N
MW314.56 g/mol
LogP7.20
Rot. Bonds9

About 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene

1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene (PubChem CID 143682920) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene
PubChem CID143682920
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Name1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene
SMILESCCCCCCC1CCC([C@@H](C)Cc2cccc(CC)c2)CC1
InChIInChI=1S/C23H38/c1-4-6-7-8-10-21-13-15-23(16-14-21)19(3)17-22-12-9-11-20(5-2)18-22/h9,11-12,18-19,21,23H,4-8,10,13-17H2,1-3H3/t19-,21?,23?/m0/s1
InChIKeyWDEGUOUGMIHEJL-YGWXTMFKSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 57.20
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-ethylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708745
1,3-difluoro-5-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139691903
2-fluoro-1-(3-fluorophenyl)-4-[2-(4-pentylcyclohexyl)propyl]benzene
CID 139708948
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzene
CID 139708846
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
4-[2-(4-butylcyclohexyl)propyl]-2-fluoro-1-methoxybenzene
CID 139708741
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
CID 139691896
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761
4-[2-(4-butylcyclohexyl)propyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 139708964
1-[2-(4-butylcyclohexyl)propyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 139708871
1-iodo-4-[2-(4-propylcyclohexyl)propyl]benzene
CID 139711194

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene?
The IUPAC name of 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene (CID 143682920) is 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene.
What is the SMILES notation for 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene?
The canonical SMILES for 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene is CCCCCCC1CCC([C@@H](C)Cc2cccc(CC)c2)CC1.
What is the InChIKey of 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene?
The InChIKey is WDEGUOUGMIHEJL-YGWXTMFKSA-N. The full InChI is InChI=1S/C23H38/c1-4-6-7-8-10-21-13-15-23(16-14-21)19(3)17-22-12-9-11-20(5-2)18-22/h9,11-12,18-19,21,23H,4-8,10,13-17H2,1-3H3/t19-,21?,23?/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene?
1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene has a molecular weight of 314.56 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-2-(4-hexylcyclohexyl)propyl]benzene is sourced from PubChem (CID 143682920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).