icosa-5,8,11-triyne

C20H30 — CID 139696043

IUPACicosa-5,8,11-triyne
SMILESCCCCC#CCC#CCC#CCCCCCCCC
InChIInChI=1S/C20H30/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-15,20H2,1-2H3
InChIKeyWXGPJFAPOJMHQN-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.72
Rot. Bonds8

About icosa-5,8,11-triyne

icosa-5,8,11-triyne (PubChem CID 139696043) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is icosa-5,8,11-triyne.

Molecular Properties

Compound Nameicosa-5,8,11-triyne
PubChem CID139696043
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Nameicosa-5,8,11-triyne
SMILESCCCCC#CCC#CCC#CCCCCCCCC
InChIInChI=1S/C20H30/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-15,20H2,1-2H3
InChIKeyWXGPJFAPOJMHQN-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.72
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

heptadeca-4,7,10-triyne
CID 171715223
henicos-8-yne
CID 22224321
dodeca-4,7-diyne
CID 173074460
16-chlorohexadeca-6,9-diyne
CID 15606230
henicosa-3,6,9-triyn-1-ol
CID 23255046
undeca-2,5-diyn-1-amine
CID 19090953
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
trimethyl(undeca-1,4-diynyl)silane
CID 11345045
octadeca-4,7-diynoic acid
CID 5312649
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851

Frequently Asked Questions

What is the IUPAC name of icosa-5,8,11-triyne?
The IUPAC name of icosa-5,8,11-triyne (CID 139696043) is icosa-5,8,11-triyne.
What is the SMILES notation for icosa-5,8,11-triyne?
The canonical SMILES for icosa-5,8,11-triyne is CCCCC#CCC#CCC#CCCCCCCCC.
What is the InChIKey of icosa-5,8,11-triyne?
The InChIKey is WXGPJFAPOJMHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-15,20H2,1-2H3.
What are the key properties of icosa-5,8,11-triyne?
icosa-5,8,11-triyne has a molecular weight of 270.46 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-5,8,11-triyne is sourced from PubChem (CID 139696043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).