2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene

C17H24 — CID 90744569

IUPAC2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)cc(C)c1CCCC
InChIInChI=1S/C17H24/c1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2/h2,11-12H,7,9-10H2,1,3-6H3
InChIKeyFWEOWZGGTWSVHE-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.62
Rot. Bonds3

About 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene

2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene (PubChem CID 90744569) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene.

Molecular Properties

Compound Name2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene
PubChem CID90744569
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)cc(C)c1CCCC
InChIInChI=1S/C17H24/c1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2/h2,11-12H,7,9-10H2,1,3-6H3
InChIKeyFWEOWZGGTWSVHE-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene?
The IUPAC name of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene (CID 90744569) is 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene.
What is the SMILES notation for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene?
The canonical SMILES for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene is C#Cc1cc(C(C)(C)C)cc(C)c1CCCC.
What is the InChIKey of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene?
The InChIKey is FWEOWZGGTWSVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-7-9-10-16-13(3)11-15(17(4,5)6)12-14(16)8-2/h2,11-12H,7,9-10H2,1,3-6H3.
What are the key properties of 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene?
2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene has a molecular weight of 228.38 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-tert-butyl-1-ethynyl-3-methylbenzene is sourced from PubChem (CID 90744569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).