1-butyl-4-(3-methylbut-1-ynyl)benzene

C15H20 — CID 144704450

IUPAC1-butyl-4-(3-methylbut-1-ynyl)benzene
SMILESCCCCc1ccc(C#CC(C)C)cc1
InChIInChI=1S/C15H20/c1-4-5-6-14-9-11-15(12-10-14)8-7-13(2)3/h9-13H,4-6H2,1-3H3
InChIKeyPFKDIAHGCJMLIU-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.04
Rot. Bonds3

About 1-butyl-4-(3-methylbut-1-ynyl)benzene

1-butyl-4-(3-methylbut-1-ynyl)benzene (PubChem CID 144704450) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-butyl-4-(3-methylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-butyl-4-(3-methylbut-1-ynyl)benzene
PubChem CID144704450
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1-butyl-4-(3-methylbut-1-ynyl)benzene
SMILESCCCCc1ccc(C#CC(C)C)cc1
InChIInChI=1S/C15H20/c1-4-5-6-14-9-11-15(12-10-14)8-7-13(2)3/h9-13H,4-6H2,1-3H3
InChIKeyPFKDIAHGCJMLIU-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)oct-1-yn-3-ol
CID 146002782
1-butyl-4-[2-[4-(6-methylheptyl)phenyl]ethynyl]benzene
CID 139767207
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-(4-decylphenyl)penta-1,4-diyn-3-ol
CID 167507380
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(3-methylbut-1-ynyl)benzene?
The IUPAC name of 1-butyl-4-(3-methylbut-1-ynyl)benzene (CID 144704450) is 1-butyl-4-(3-methylbut-1-ynyl)benzene.
What is the SMILES notation for 1-butyl-4-(3-methylbut-1-ynyl)benzene?
The canonical SMILES for 1-butyl-4-(3-methylbut-1-ynyl)benzene is CCCCc1ccc(C#CC(C)C)cc1.
What is the InChIKey of 1-butyl-4-(3-methylbut-1-ynyl)benzene?
The InChIKey is PFKDIAHGCJMLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-4-5-6-14-9-11-15(12-10-14)8-7-13(2)3/h9-13H,4-6H2,1-3H3.
What are the key properties of 1-butyl-4-(3-methylbut-1-ynyl)benzene?
1-butyl-4-(3-methylbut-1-ynyl)benzene has a molecular weight of 200.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(3-methylbut-1-ynyl)benzene is sourced from PubChem (CID 144704450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).