2-but-2-ynyl-1,3,4,5-tetramethylbenzene

C14H18 — CID 173045835

IUPAC2-but-2-ynyl-1,3,4,5-tetramethylbenzene
SMILESCC#CCc1c(C)cc(C)c(C)c1C
InChIInChI=1S/C14H18/c1-6-7-8-14-11(3)9-10(2)12(4)13(14)5/h9H,8H2,1-5H3
InChIKeyVDXJWISKQDIRKS-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.49
Rot. Bonds1

About 2-but-2-ynyl-1,3,4,5-tetramethylbenzene

2-but-2-ynyl-1,3,4,5-tetramethylbenzene (PubChem CID 173045835) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 2-but-2-ynyl-1,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Name2-but-2-ynyl-1,3,4,5-tetramethylbenzene
PubChem CID173045835
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name2-but-2-ynyl-1,3,4,5-tetramethylbenzene
SMILESCC#CCc1c(C)cc(C)c(C)c1C
InChIInChI=1S/C14H18/c1-6-7-8-14-11(3)9-10(2)12(4)13(14)5/h9H,8H2,1-5H3
InChIKeyVDXJWISKQDIRKS-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.49
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-1,3,4,5-tetramethylbenzene?
The IUPAC name of 2-but-2-ynyl-1,3,4,5-tetramethylbenzene (CID 173045835) is 2-but-2-ynyl-1,3,4,5-tetramethylbenzene.
What is the SMILES notation for 2-but-2-ynyl-1,3,4,5-tetramethylbenzene?
The canonical SMILES for 2-but-2-ynyl-1,3,4,5-tetramethylbenzene is CC#CCc1c(C)cc(C)c(C)c1C.
What is the InChIKey of 2-but-2-ynyl-1,3,4,5-tetramethylbenzene?
The InChIKey is VDXJWISKQDIRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-6-7-8-14-11(3)9-10(2)12(4)13(14)5/h9H,8H2,1-5H3.
What are the key properties of 2-but-2-ynyl-1,3,4,5-tetramethylbenzene?
2-but-2-ynyl-1,3,4,5-tetramethylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.49, 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-1,3,4,5-tetramethylbenzene is sourced from PubChem (CID 173045835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).