1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene

C23H36 — CID 11109766

IUPAC1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(C)cc1CCCCCC
InChIInChI=1S/C23H36/c1-5-8-11-13-16-22-19-20(4)18-21(15-10-7-3)23(22)17-14-12-9-6-2/h18-19H,5-13,15-16H2,1-4H3
InChIKeyYLWFJTBJXWSFSN-UHFFFAOYSA-N
MW312.54 g/mol
LogP7.00
Rot. Bonds10

About 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene

1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene (PubChem CID 11109766) has the molecular formula C23H36 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene.

Molecular Properties

Compound Name1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
PubChem CID11109766
Molecular FormulaC23H36
Molecular Weight312.54 g/mol
Exact Mass312.28
IUPAC Name1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(C)cc1CCCCCC
InChIInChI=1S/C23H36/c1-5-8-11-13-16-22-19-20(4)18-21(15-10-7-3)23(22)17-14-12-9-6-2/h18-19H,5-13,15-16H2,1-4H3
InChIKeyYLWFJTBJXWSFSN-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
CID 10595110
1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
CID 15326869
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
2-butyl-6-(dimethylamino)-4-methylphenol
CID 67848119
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene?
The IUPAC name of 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene (CID 11109766) is 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene.
What is the SMILES notation for 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene?
The canonical SMILES for 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene is CCCCC#Cc1c(CCCC)cc(C)cc1CCCCCC.
What is the InChIKey of 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene?
The InChIKey is YLWFJTBJXWSFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36/c1-5-8-11-13-16-22-19-20(4)18-21(15-10-7-3)23(22)17-14-12-9-6-2/h18-19H,5-13,15-16H2,1-4H3.
What are the key properties of 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene?
1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene has a molecular weight of 312.54 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene is sourced from PubChem (CID 11109766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).