1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene

C16H22 — CID 83928251

IUPAC1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C16H22/c1-6-7-8-12(2)11-16-14(4)9-13(3)10-15(16)5/h9-10,12H,6,11H2,1-5H3
InChIKeyUQZOCYDIWXZYIJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.20
Rot. Bonds2

About 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene

1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene (PubChem CID 83928251) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
PubChem CID83928251
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C16H22/c1-6-7-8-12(2)11-16-14(4)9-13(3)10-15(16)5/h9-10,12H,6,11H2,1-5H3
InChIKeyUQZOCYDIWXZYIJ-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.20
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-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
CID 83939358
3-methyl-4-(2,4,6-trimethylphenyl)butan-2-ol
CID 11229524
3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-amine
CID 63716659
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
1,3,5-trimethyl-2-[(Z)-2-methylhex-3-enyl]benzene
CID 83928267
2-(2,2-diethoxyethyl)-1,3,5-trimethylbenzene
CID 146004844
2-butyl-1,3,5-trimethylbenzene
CID 527298
2,3-bis(2,4,6-trimethylphenyl)propan-1-amine
CID 82141452
N-ethyl-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63521679
3-methoxy-1-(2,4,6-trimethylphenyl)butan-2-ol
CID 79616533
1-(5-ethylthiophen-2-yl)-2-(2,4,6-trimethylphenyl)ethanol
CID 63896096
1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
CID 83922391

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene (CID 83928251) is 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1c(C)cc(C)cc1C.
What is the InChIKey of 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene?
The InChIKey is UQZOCYDIWXZYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-6-7-8-12(2)11-16-14(4)9-13(3)10-15(16)5/h9-10,12H,6,11H2,1-5H3.
What are the key properties of 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene?
1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene has a molecular weight of 214.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83928251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).