1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene

C13H16 — CID 83922042

IUPAC1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cccc(C)c1C
InChIInChI=1S/C13H16/c1-5-10(2)9-13-8-6-7-11(3)12(13)4/h1,6-8,10H,9H2,2-4H3
InChIKeyDDNLMUDSJRCKTK-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.12
Rot. Bonds2

About 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene

1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene (PubChem CID 83922042) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene
PubChem CID83922042
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cccc(C)c1C
InChIInChI=1S/C13H16/c1-5-10(2)9-13-8-6-7-11(3)12(13)4/h1,6-8,10H,9H2,2-4H3
InChIKeyDDNLMUDSJRCKTK-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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-methyl-2-(2-methylbut-3-ynyl)benzene
CID 123657846
acetylene;1-ethyl-2,3-dimethylbenzene
CID 174688234
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
1,2-dimethyl-3-(2-methylpropoxymethyl)benzene
CID 122553324
3-(2,3-dimethylphenyl)-2-methyl-N-propylpropan-1-amine
CID 64665620
1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206
1-(fluoromethyl)-2,3-dimethylbenzene
CID 15724442
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
3-(2,3-dimethylphenyl)-2-phenylpropan-1-amine
CID 81009930
2-methoxy-1,5-dimethyl-3-(2-methylbut-3-ynyl)benzene
CID 83941963
5-(2,3-dimethylphenyl)pentane-2,3-diol
CID 83922085
(3Z,5Z)-1-(2,3-dimethylphenyl)-2-methylhepta-3,5-diene-3-thiol
CID 122491934

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene (CID 83922042) is 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1cccc(C)c1C.
What is the InChIKey of 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene?
The InChIKey is DDNLMUDSJRCKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-5-10(2)9-13-8-6-7-11(3)12(13)4/h1,6-8,10H,9H2,2-4H3.
What are the key properties of 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene?
1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene has a molecular weight of 172.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 83922042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).