1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene

C13H16 — CID 122240113

IUPAC1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene
SMILESC#CC(C)(C)Cc1ccccc1C
InChIInChI=1S/C13H16/c1-5-13(3,4)10-12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3
InChIKeyZLUULIKYAAFGSC-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.20
Rot. Bonds2

About 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene

1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene (PubChem CID 122240113) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene
PubChem CID122240113
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene
SMILESC#CC(C)(C)Cc1ccccc1C
InChIInChI=1S/C13H16/c1-5-13(3,4)10-12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3
InChIKeyZLUULIKYAAFGSC-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.20
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-(2,2-dimethylpropyl)-2-methylbenzene
CID 21464495
2-methyl-1-(2-methylphenyl)propane-2-thiol
CID 10583708
1,1,2-tris(2-methylphenyl)ethanol
CID 69269373
1-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene
CID 166564224
2,3,3-trimethyl-4-(2-methylphenyl)butan-2-ol
CID 58555255
2-(2-chlorophenyl)-1-(2-methylphenyl)propan-2-ol
CID 54919421
2-methyl-2-[(2-methylphenyl)methyl]butanoic acid
CID 62740104
2-methyl-1-(2-methylphenyl)-3-phenylpropan-2-ol
CID 114994895
2-fluoro-2-methyl-3-(2-methylphenyl)propan-1-amine
CID 84718573
1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
CID 122240116
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene?
The IUPAC name of 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene (CID 122240113) is 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene?
The canonical SMILES for 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene is C#CC(C)(C)Cc1ccccc1C.
What is the InChIKey of 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene?
The InChIKey is ZLUULIKYAAFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-13(3,4)10-12-9-7-6-8-11(12)2/h1,6-9H,10H2,2-4H3.
What are the key properties of 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene?
1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbut-3-ynyl)-2-methylbenzene is sourced from PubChem (CID 122240113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).