1,3-diethynyl-5-methylbenzene

C11H8 — CID 45079326

IUPAC1,3-diethynyl-5-methylbenzene
SMILESC#Cc1cc(C)cc(C#C)c1
InChIInChI=1S/C11H8/c1-4-10-6-9(3)7-11(5-2)8-10/h1-2,6-8H,3H3
InChIKeyTYNKSNSSWJVOBT-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.96
Rot. Bonds

About 1,3-diethynyl-5-methylbenzene

1,3-diethynyl-5-methylbenzene (PubChem CID 45079326) has the molecular formula C11H8 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1,3-diethynyl-5-methylbenzene.

Molecular Properties

Compound Name1,3-diethynyl-5-methylbenzene
PubChem CID45079326
Molecular FormulaC11H8
Molecular Weight140.18 g/mol
Exact Mass140.06
IUPAC Name1,3-diethynyl-5-methylbenzene
SMILESC#Cc1cc(C)cc(C#C)c1
InChIInChI=1S/C11H8/c1-4-10-6-9(3)7-11(5-2)8-10/h1-2,6-8H,3H3
InChIKeyTYNKSNSSWJVOBT-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.96
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 1,3-diethynyl-5-methylbenzene?
The IUPAC name of 1,3-diethynyl-5-methylbenzene (CID 45079326) is 1,3-diethynyl-5-methylbenzene.
What is the SMILES notation for 1,3-diethynyl-5-methylbenzene?
The canonical SMILES for 1,3-diethynyl-5-methylbenzene is C#Cc1cc(C)cc(C#C)c1.
What is the InChIKey of 1,3-diethynyl-5-methylbenzene?
The InChIKey is TYNKSNSSWJVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8/c1-4-10-6-9(3)7-11(5-2)8-10/h1-2,6-8H,3H3.
What are the key properties of 1,3-diethynyl-5-methylbenzene?
1,3-diethynyl-5-methylbenzene has a molecular weight of 140.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethynyl-5-methylbenzene is sourced from PubChem (CID 45079326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).