1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene

C23H32 — CID 15326869

IUPAC1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(C)cc1C1=CCCCC1
InChIInChI=1S/C23H32/c1-4-6-8-12-16-22-21(13-7-5-2)17-19(3)18-23(22)20-14-10-9-11-15-20/h14,17-18H,4-11,13,15H2,1-3H3
InChIKeyINKROILHHQCUER-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.84
Rot. Bonds6

About 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene

1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene (PubChem CID 15326869) has the molecular formula C23H32 and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene.

Molecular Properties

Compound Name1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
PubChem CID15326869
Molecular FormulaC23H32
Molecular Weight308.51 g/mol
Exact Mass308.25
IUPAC Name1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene
SMILESCCCCC#Cc1c(CCCC)cc(C)cc1C1=CCCCC1
InChIInChI=1S/C23H32/c1-4-6-8-12-16-22-21(13-7-5-2)17-19(3)18-23(22)20-14-10-9-11-15-20/h14,17-18H,4-11,13,15H2,1-3H3
InChIKeyINKROILHHQCUER-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.84
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-hexyl-2-hex-1-ynyl-5-methylbenzene
CID 11109766
4-[2-(4-butylphenyl)ethynyl]-2-(cyclopenten-1-yl)-1-[2-(4-methylphenyl)ethynyl]benzene
CID 159592595
1-butyl-3,5-bis(3-chloropropyl)-2-hex-1-ynylbenzene
CID 10595110
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225
2,6-di(cyclopenten-1-yl)-4-methylphenol
CID 154162102
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
CID 11027548
1-butylcyclononene
CID 56981158
2-(cyclohexen-1-yl)-1,3,5-trimethylbenzene
CID 135055760
2-butyl-1-hex-1-ynyl-4-methoxybenzene
CID 10752845
2,3-dibutyl-5-methylphenol
CID 151375054
3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
CID 15326872
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene?
The IUPAC name of 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene (CID 15326869) is 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene.
What is the SMILES notation for 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene?
The canonical SMILES for 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene is CCCCC#Cc1c(CCCC)cc(C)cc1C1=CCCCC1.
What is the InChIKey of 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene?
The InChIKey is INKROILHHQCUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32/c1-4-6-8-12-16-22-21(13-7-5-2)17-19(3)18-23(22)20-14-10-9-11-15-20/h14,17-18H,4-11,13,15H2,1-3H3.
What are the key properties of 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene?
1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene has a molecular weight of 308.51 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclohexen-1-yl)-2-hex-1-ynyl-5-methylbenzene is sourced from PubChem (CID 15326869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).