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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Related Compounds

tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
6-bromohex-1-ynylbenzene
CID 10728550
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
4-phenylbut-3-yne-1-thiol
CID 12602832
tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
5-methylsulfinylpent-1-ynylbenzene
CID 15311000
5-cyclopentylpent-1-ynylbenzene
CID 166448928
7-phenylhept-6-yn-2-one
CID 11084575
1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
CID 166624727

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).