1-but-3-ynyl-4-(4-methylphenyl)benzene

C17H16 — CID 20663125

IUPAC1-but-3-ynyl-4-(4-methylphenyl)benzene
SMILESC#CCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16/c1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16/h1,6-13H,4-5H2,2H3
InChIKeyZDJRQBDIIXYVSK-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.23
Rot. Bonds3

About 1-but-3-ynyl-4-(4-methylphenyl)benzene

1-but-3-ynyl-4-(4-methylphenyl)benzene (PubChem CID 20663125) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-but-3-ynyl-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-but-3-ynyl-4-(4-methylphenyl)benzene
PubChem CID20663125
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1-but-3-ynyl-4-(4-methylphenyl)benzene
SMILESC#CCCc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16/c1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16/h1,6-13H,4-5H2,2H3
InChIKeyZDJRQBDIIXYVSK-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.23
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

Biphenyl
CID 7095
P-Cymene
CID 7463
4-tert-Butyltoluene
CID 7390
1,4-Diethylbenzene
CID 7734
p-Terphenyl
CID 7115
4-Methylbiphenyl
CID 12566
p-alpha-Dimethyl styrene
CID 62385
Diphenylmethane
CID 7580
Dibenzyl
CID 7647
Curcumene
CID 92139
Dodecylbenzene
CID 31237
Diphenylacetylene
CID 10390

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-(4-methylphenyl)benzene?
The IUPAC name of 1-but-3-ynyl-4-(4-methylphenyl)benzene (CID 20663125) is 1-but-3-ynyl-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-but-3-ynyl-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-but-3-ynyl-4-(4-methylphenyl)benzene is C#CCCc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-but-3-ynyl-4-(4-methylphenyl)benzene?
The InChIKey is ZDJRQBDIIXYVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-3-4-5-15-8-12-17(13-9-15)16-10-6-14(2)7-11-16/h1,6-13H,4-5H2,2H3.
What are the key properties of 1-but-3-ynyl-4-(4-methylphenyl)benzene?
1-but-3-ynyl-4-(4-methylphenyl)benzene has a molecular weight of 220.31 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-(4-methylphenyl)benzene is sourced from PubChem (CID 20663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).