2-but-2-ynyl-1,3-dimethylbenzene

C12H14 — CID 173046001

IUPAC2-but-2-ynyl-1,3-dimethylbenzene
SMILESCC#CCc1c(C)cccc1C
InChIInChI=1S/C12H14/c1-4-5-9-12-10(2)7-6-8-11(12)3/h6-8H,9H2,1-3H3
InChIKeyUZAUMSDHLQZMQF-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.87
Rot. Bonds1

About 2-but-2-ynyl-1,3-dimethylbenzene

2-but-2-ynyl-1,3-dimethylbenzene (PubChem CID 173046001) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-but-2-ynyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-but-2-ynyl-1,3-dimethylbenzene
PubChem CID173046001
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name2-but-2-ynyl-1,3-dimethylbenzene
SMILESCC#CCc1c(C)cccc1C
InChIInChI=1S/C12H14/c1-4-5-9-12-10(2)7-6-8-11(12)3/h6-8H,9H2,1-3H3
InChIKeyUZAUMSDHLQZMQF-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-1,3-dimethylbenzene?
The IUPAC name of 2-but-2-ynyl-1,3-dimethylbenzene (CID 173046001) is 2-but-2-ynyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-but-2-ynyl-1,3-dimethylbenzene?
The canonical SMILES for 2-but-2-ynyl-1,3-dimethylbenzene is CC#CCc1c(C)cccc1C.
What is the InChIKey of 2-but-2-ynyl-1,3-dimethylbenzene?
The InChIKey is UZAUMSDHLQZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-4-5-9-12-10(2)7-6-8-11(12)3/h6-8H,9H2,1-3H3.
What are the key properties of 2-but-2-ynyl-1,3-dimethylbenzene?
2-but-2-ynyl-1,3-dimethylbenzene has a molecular weight of 158.24 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-1,3-dimethylbenzene is sourced from PubChem (CID 173046001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).