1-methyl-2-(2-methylbut-3-ynyl)benzene

C12H14 — CID 123657846

IUPAC1-methyl-2-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1ccccc1C
InChIInChI=1S/C12H14/c1-4-10(2)9-12-8-6-5-7-11(12)3/h1,5-8,10H,9H2,2-3H3
InChIKeyJABLFEHCUBTCJT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.81
Rot. Bonds2

About 1-methyl-2-(2-methylbut-3-ynyl)benzene

1-methyl-2-(2-methylbut-3-ynyl)benzene (PubChem CID 123657846) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-methyl-2-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(2-methylbut-3-ynyl)benzene
PubChem CID123657846
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-methyl-2-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1ccccc1C
InChIInChI=1S/C12H14/c1-4-10(2)9-12-8-6-5-7-11(12)3/h1,5-8,10H,9H2,2-3H3
InChIKeyJABLFEHCUBTCJT-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.81
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-dimethyl-3-(2-methylbut-3-ynyl)benzene
CID 83922042
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
4-tert-butyl-1-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83935377
1-(2-chloro-2-phenylethyl)-2-methylbenzene
CID 13075090
CID 67672299
CID 67672299
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
CID 570616
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
1-(2-chloro-4-methylpentyl)-2-methylbenzene
CID 63544752
1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
5-methyl-1-(2-methylphenyl)hexan-2-amine
CID 61077626
(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 1-methyl-2-(2-methylbut-3-ynyl)benzene (CID 123657846) is 1-methyl-2-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 1-methyl-2-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 1-methyl-2-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1ccccc1C.
What is the InChIKey of 1-methyl-2-(2-methylbut-3-ynyl)benzene?
The InChIKey is JABLFEHCUBTCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-4-10(2)9-12-8-6-5-7-11(12)3/h1,5-8,10H,9H2,2-3H3.
What are the key properties of 1-methyl-2-(2-methylbut-3-ynyl)benzene?
1-methyl-2-(2-methylbut-3-ynyl)benzene has a molecular weight of 158.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 123657846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).