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

C13H16 — CID 122240116

IUPAC1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
SMILESC#CC(C)(C)Cc1cccc(C)c1
InChIInChI=1S/C13H16/c1-5-13(3,4)10-12-8-6-7-11(2)9-12/h1,6-9H,10H2,2-4H3
InChIKeyLJBHQRDTQSPBSP-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.20
Rot. Bonds2

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

1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene (PubChem CID 122240116) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
PubChem CID122240116
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
SMILESC#CC(C)(C)Cc1cccc(C)c1
InChIInChI=1S/C13H16/c1-5-13(3,4)10-12-8-6-7-11(2)9-12/h1,6-9H,10H2,2-4H3
InChIKeyLJBHQRDTQSPBSP-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

2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
2-methyl-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001727
1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
CID 159642722
2,3-dimethyl-1-(3-methylphenyl)butan-2-ol
CID 60798225
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
CID 59201849
CID 59201849
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
CID 83639747
1-(4-bromo-2,2-dimethylpentyl)-3-methylbenzene
CID 64715591
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
2-fluoro-N,2-dimethyl-3-(3-methylphenyl)propan-1-amine
CID 105449360
1,1,2-tris(3-methylphenyl)ethylphosphane
CID 155600016
2,2-dimethyl-3-(3-methylphenyl)propane-1-sulfonyl fluoride
CID 115045366

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene?
The IUPAC name of 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene (CID 122240116) is 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene?
The canonical SMILES for 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene is C#CC(C)(C)Cc1cccc(C)c1.
What is the InChIKey of 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene?
The InChIKey is LJBHQRDTQSPBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-13(3,4)10-12-8-6-7-11(2)9-12/h1,6-9H,10H2,2-4H3.
What are the key properties of 1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene?
1-(2,2-dimethylbut-3-ynyl)-3-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)-3-methylbenzene is sourced from PubChem (CID 122240116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).