1-but-1-ynyl-2,4-dimethylbenzene

C12H14 — CID 145401226

IUPAC1-but-1-ynyl-2,4-dimethylbenzene
SMILESCCC#Cc1ccc(C)cc1C
InChIInChI=1S/C12H14/c1-4-5-6-12-8-7-10(2)9-11(12)3/h7-9H,4H2,1-3H3
InChIKeyLRSWAKVUGYJKNY-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.06
Rot. Bonds

About 1-but-1-ynyl-2,4-dimethylbenzene

1-but-1-ynyl-2,4-dimethylbenzene (PubChem CID 145401226) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-but-1-ynyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-but-1-ynyl-2,4-dimethylbenzene
PubChem CID145401226
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1-but-1-ynyl-2,4-dimethylbenzene
SMILESCCC#Cc1ccc(C)cc1C
InChIInChI=1S/C12H14/c1-4-5-6-12-8-7-10(2)9-11(12)3/h7-9H,4H2,1-3H3
InChIKeyLRSWAKVUGYJKNY-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-1-ynyl-2,4-dimethylbenzene 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

1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
2-but-1-ynyl-5-methylaniline
CID 145401242
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
3-(2,4-dimethylphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003255
2-(2,4-dimethylphenyl)ethynylthallium
CID 142762596
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
CID 126971803
3-but-1-ynyl-2-methylphenol
CID 67543871
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-2,4-dimethylbenzene?
The IUPAC name of 1-but-1-ynyl-2,4-dimethylbenzene (CID 145401226) is 1-but-1-ynyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-but-1-ynyl-2,4-dimethylbenzene?
The canonical SMILES for 1-but-1-ynyl-2,4-dimethylbenzene is CCC#Cc1ccc(C)cc1C.
What is the InChIKey of 1-but-1-ynyl-2,4-dimethylbenzene?
The InChIKey is LRSWAKVUGYJKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-4-5-6-12-8-7-10(2)9-11(12)3/h7-9H,4H2,1-3H3.
What are the key properties of 1-but-1-ynyl-2,4-dimethylbenzene?
1-but-1-ynyl-2,4-dimethylbenzene has a molecular weight of 158.24 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-2,4-dimethylbenzene is sourced from PubChem (CID 145401226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).