1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene

C18H16 — CID 143070366

IUPAC1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
SMILESC=C(C)C#Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16/c1-14(2)4-7-16-8-12-18(13-9-16)17-10-5-15(3)6-11-17/h5-6,8-13H,1H2,2-3H3
InChIKeyWXQCPFNKOPSQCK-UHFFFAOYSA-N
MW232.33 g/mol
LogP4.59
Rot. Bonds1

About 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene

1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene (PubChem CID 143070366) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
PubChem CID143070366
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Name1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
SMILESC=C(C)C#Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H16/c1-14(2)4-7-16-8-12-18(13-9-16)17-10-5-15(3)6-11-17/h5-6,8-13H,1H2,2-3H3
InChIKeyWXQCPFNKOPSQCK-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.59
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-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-methyl-4-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
CID 141357258
1,4-bis(prop-1-ynyl)benzene;but-2-yne;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-prop-1-ynylbenzene);bis(1-methyl-4-(4-prop-1-ynylphenyl)benzene);1,4-xylene
CID 159451604
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1-methyl-4-[3-(4-methylpent-2-en-3-ylsulfanyl)but-3-en-1-ynyl]benzene
CID 123851067
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
2-(4-methylphenyl)ethyneselenolate
CID 12921639
azane;fluoromethane;formaldehyde;1-methyl-4-(4-methylphenyl)benzene
CID 144851879

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene?
The IUPAC name of 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene (CID 143070366) is 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene?
The canonical SMILES for 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene is C=C(C)C#Cc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene?
The InChIKey is WXQCPFNKOPSQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16/c1-14(2)4-7-16-8-12-18(13-9-16)17-10-5-15(3)6-11-17/h5-6,8-13H,1H2,2-3H3.
What are the key properties of 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene?
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene has a molecular weight of 232.33 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene is sourced from PubChem (CID 143070366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).