1-ethynyl-4-methylbenzene

C9H8 — CID 13018

IUPAC1-ethynyl-4-methylbenzene
SMILESC#Cc1ccc(C)cc1
InChIInChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChIKeyKSZVOXHGCKKOLL-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.98
Rot. Bonds

About 1-ethynyl-4-methylbenzene

1-ethynyl-4-methylbenzene (PubChem CID 13018) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-ethynyl-4-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-methylbenzene
PubChem CID13018
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Name1-ethynyl-4-methylbenzene
SMILESC#Cc1ccc(C)cc1
InChIInChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChIKeyKSZVOXHGCKKOLL-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.98
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 1-ethynyl-4-methylbenzene?
The IUPAC name of 1-ethynyl-4-methylbenzene (CID 13018) is 1-ethynyl-4-methylbenzene.
What is the SMILES notation for 1-ethynyl-4-methylbenzene?
The canonical SMILES for 1-ethynyl-4-methylbenzene is C#Cc1ccc(C)cc1.
What is the InChIKey of 1-ethynyl-4-methylbenzene?
The InChIKey is KSZVOXHGCKKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3.
What are the key properties of 1-ethynyl-4-methylbenzene?
1-ethynyl-4-methylbenzene has a molecular weight of 116.16 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methylbenzene is sourced from PubChem (CID 13018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).