1-methyl-4-(3-methylbut-1-ynyl)benzene

C12H14 — CID 12861406

IUPAC1-methyl-4-(3-methylbut-1-ynyl)benzene
SMILESCc1ccc(C#CC(C)C)cc1
InChIInChI=1S/C12H14/c1-10(2)4-7-12-8-5-11(3)6-9-12/h5-6,8-10H,1-3H3
InChIKeyRHTMJOYVVMJCCA-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.00
Rot. Bonds

About 1-methyl-4-(3-methylbut-1-ynyl)benzene

1-methyl-4-(3-methylbut-1-ynyl)benzene (PubChem CID 12861406) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-methylbut-1-ynyl)benzene
PubChem CID12861406
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-methyl-4-(3-methylbut-1-ynyl)benzene
SMILESCc1ccc(C#CC(C)C)cc1
InChIInChI=1S/C12H14/c1-10(2)4-7-12-8-5-11(3)6-9-12/h5-6,8-10H,1-3H3
InChIKeyRHTMJOYVVMJCCA-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-methyl-4-(3-methylbut-1-ynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylbut-1-ynyl)aniline
CID 20771929
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
iminoazanium;4-(3-methylbut-1-ynyl)aniline
CID 144768561
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
CID 46855245
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
2-(4-methylphenyl)ethyneselenolate
CID 12921639
1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
CID 144704495

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbut-1-ynyl)benzene?
The IUPAC name of 1-methyl-4-(3-methylbut-1-ynyl)benzene (CID 12861406) is 1-methyl-4-(3-methylbut-1-ynyl)benzene.
What is the SMILES notation for 1-methyl-4-(3-methylbut-1-ynyl)benzene?
The canonical SMILES for 1-methyl-4-(3-methylbut-1-ynyl)benzene is Cc1ccc(C#CC(C)C)cc1.
What is the InChIKey of 1-methyl-4-(3-methylbut-1-ynyl)benzene?
The InChIKey is RHTMJOYVVMJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-10(2)4-7-12-8-5-11(3)6-9-12/h5-6,8-10H,1-3H3.
What are the key properties of 1-methyl-4-(3-methylbut-1-ynyl)benzene?
1-methyl-4-(3-methylbut-1-ynyl)benzene has a molecular weight of 158.24 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbut-1-ynyl)benzene is sourced from PubChem (CID 12861406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).