2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene

C18H26 — CID 11379517

IUPAC2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene
SMILESCCCCC#Cc1cc(C)cc(C)c1CCCC
InChIInChI=1S/C18H26/c1-5-7-9-10-11-17-14-15(3)13-16(4)18(17)12-8-6-2/h13-14H,5-9,12H2,1-4H3
InChIKeyLMAGBWMUARWCCF-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.19
Rot. Bonds5

About 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene

2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene (PubChem CID 11379517) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene
PubChem CID11379517
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene
SMILESCCCCC#Cc1cc(C)cc(C)c1CCCC
InChIInChI=1S/C18H26/c1-5-7-9-10-11-17-14-15(3)13-16(4)18(17)12-8-6-2/h13-14H,5-9,12H2,1-4H3
InChIKeyLMAGBWMUARWCCF-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene?
The IUPAC name of 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene (CID 11379517) is 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene.
What is the SMILES notation for 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene?
The canonical SMILES for 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene is CCCCC#Cc1cc(C)cc(C)c1CCCC.
What is the InChIKey of 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene?
The InChIKey is LMAGBWMUARWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-5-7-9-10-11-17-14-15(3)13-16(4)18(17)12-8-6-2/h13-14H,5-9,12H2,1-4H3.
What are the key properties of 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene?
2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene has a molecular weight of 242.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-hex-1-ynyl-3,5-dimethylbenzene is sourced from PubChem (CID 11379517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).