deca-1,9-diynylbenzene

C16H18 — CID 86004260

IUPACdeca-1,9-diynylbenzene
SMILESC#CCCCCCCC#Cc1ccccc1
InChIInChI=1S/C16H18/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h1,9,11-12,14-15H,3-8H2
InChIKeyXLZXEXRYSLQPGZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP4.01
Rot. Bonds5

About deca-1,9-diynylbenzene

deca-1,9-diynylbenzene (PubChem CID 86004260) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is deca-1,9-diynylbenzene.

Molecular Properties

Compound Namedeca-1,9-diynylbenzene
PubChem CID86004260
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Namedeca-1,9-diynylbenzene
SMILESC#CCCCCCCC#Cc1ccccc1
InChIInChI=1S/C16H18/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h1,9,11-12,14-15H,3-8H2
InChIKeyXLZXEXRYSLQPGZ-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deca-1,9-diynylbenzene?
The IUPAC name of deca-1,9-diynylbenzene (CID 86004260) is deca-1,9-diynylbenzene.
What is the SMILES notation for deca-1,9-diynylbenzene?
The canonical SMILES for deca-1,9-diynylbenzene is C#CCCCCCCC#Cc1ccccc1.
What is the InChIKey of deca-1,9-diynylbenzene?
The InChIKey is XLZXEXRYSLQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16/h1,9,11-12,14-15H,3-8H2.
What are the key properties of deca-1,9-diynylbenzene?
deca-1,9-diynylbenzene has a molecular weight of 210.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,9-diynylbenzene is sourced from PubChem (CID 86004260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).