penta-1,3-diynylbenzene

C11H8 — CID 10983572

IUPACpenta-1,3-diynylbenzene
SMILESCC#CC#Cc1ccccc1
InChIInChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3
InChIKeyACPMYIIORVILBG-UHFFFAOYSA-N
MW140.18 g/mol
LogP2.06
Rot. Bonds

About penta-1,3-diynylbenzene

penta-1,3-diynylbenzene (PubChem CID 10983572) has the molecular formula C11H8 and a molecular weight of 140.18 g/mol. Its IUPAC name is penta-1,3-diynylbenzene.

Molecular Properties

Compound Namepenta-1,3-diynylbenzene
PubChem CID10983572
Molecular FormulaC11H8
Molecular Weight140.18 g/mol
Exact Mass140.06
IUPAC Namepenta-1,3-diynylbenzene
SMILESCC#CC#Cc1ccccc1
InChIInChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3
InChIKeyACPMYIIORVILBG-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-1,3-diynylbenzene?
The IUPAC name of penta-1,3-diynylbenzene (CID 10983572) is penta-1,3-diynylbenzene.
What is the SMILES notation for penta-1,3-diynylbenzene?
The canonical SMILES for penta-1,3-diynylbenzene is CC#CC#Cc1ccccc1.
What is the InChIKey of penta-1,3-diynylbenzene?
The InChIKey is ACPMYIIORVILBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3.
What are the key properties of penta-1,3-diynylbenzene?
penta-1,3-diynylbenzene has a molecular weight of 140.18 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-diynylbenzene is sourced from PubChem (CID 10983572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).