penta-2,4-diynylbenzene

C11H8 — CID 587245

IUPACpenta-2,4-diynylbenzene
SMILESC#CC#CCc1ccccc1
InChIInChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2
InChIKeyZZGANZXITREHOP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.87
Rot. Bonds1

About penta-2,4-diynylbenzene

penta-2,4-diynylbenzene (PubChem CID 587245) has the molecular formula C11H8 and a molecular weight of 140.18 g/mol. Its IUPAC name is penta-2,4-diynylbenzene.

Molecular Properties

Compound Namepenta-2,4-diynylbenzene
PubChem CID587245
Molecular FormulaC11H8
Molecular Weight140.18 g/mol
Exact Mass140.06
IUPAC Namepenta-2,4-diynylbenzene
SMILESC#CC#CCc1ccccc1
InChIInChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2
InChIKeyZZGANZXITREHOP-UHFFFAOYSA-N
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.87
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 penta-2,4-diynylbenzene?
The IUPAC name of penta-2,4-diynylbenzene (CID 587245) is penta-2,4-diynylbenzene.
What is the SMILES notation for penta-2,4-diynylbenzene?
The canonical SMILES for penta-2,4-diynylbenzene is C#CC#CCc1ccccc1.
What is the InChIKey of penta-2,4-diynylbenzene?
The InChIKey is ZZGANZXITREHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2.
What are the key properties of penta-2,4-diynylbenzene?
penta-2,4-diynylbenzene has a molecular weight of 140.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-2,4-diynylbenzene is sourced from PubChem (CID 587245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).