1-ethynyl-4-methyl-2-(4-methylphenyl)benzene

C16H14 — CID 169408159

IUPAC1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
SMILESC#Cc1ccc(C)cc1-c1ccc(C)cc1
InChIInChI=1S/C16H14/c1-4-14-8-7-13(3)11-16(14)15-9-5-12(2)6-10-15/h1,5-11H,2-3H3
InChIKeyDHCFDEIIQGIUBT-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.95
Rot. Bonds1

About 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene

1-ethynyl-4-methyl-2-(4-methylphenyl)benzene (PubChem CID 169408159) has the molecular formula C16H14 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
PubChem CID169408159
Molecular FormulaC16H14
Molecular Weight206.29 g/mol
Exact Mass206.11
IUPAC Name1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
SMILESC#Cc1ccc(C)cc1-c1ccc(C)cc1
InChIInChI=1S/C16H14/c1-4-14-8-7-13(3)11-16(14)15-9-5-12(2)6-10-15/h1,5-11H,2-3H3
InChIKeyDHCFDEIIQGIUBT-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.95
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-ethynyl-2-(3-methoxyphenyl)-4-methylbenzene
CID 169408154
2-chloro-1-ethynyl-4-methylbenzene
CID 50998798
2-chloro-1-ethynyl-4-methylbenzene;ethane
CID 145376754
4-methyl-2-(4-phosphorosophenyl)benzonitrile
CID 157224244
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
1-ethynyl-4-methoxy-2-phenylbenzene
CID 101442294
1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
2-ethynyl-5-(2-ethynylphenyl)aniline
CID 86597915
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 161472614
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 135289795
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
1-ethynyl-2-(methoxymethoxy)-4-methylbenzene
CID 174552050

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene?
The IUPAC name of 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene (CID 169408159) is 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene?
The canonical SMILES for 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene is C#Cc1ccc(C)cc1-c1ccc(C)cc1.
What is the InChIKey of 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene?
The InChIKey is DHCFDEIIQGIUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14/c1-4-14-8-7-13(3)11-16(14)15-9-5-12(2)6-10-15/h1,5-11H,2-3H3.
What are the key properties of 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene?
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene has a molecular weight of 206.29 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methyl-2-(4-methylphenyl)benzene is sourced from PubChem (CID 169408159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).