8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne

C36H58 — CID 141274198

IUPAC8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne
SMILESCCCCC#CC(CCCC)C(C#CC=CCCCCCC)(C#CCCCCC)C=CCCCCC
InChIInChI=1S/C36H58/c1-6-11-16-20-21-22-25-29-34-36(32-27-23-17-12-7-2,33-28-24-18-13-8-3)35(30-15-10-5)31-26-19-14-9-4/h22,25,27,32,35H,6-21,23-24,30H2,1-5H3
InChIKeyKARORIVAWMSQME-UHFFFAOYSA-N
MW490.86 g/mol
LogP11.22
Rot. Bonds19

About 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne

8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne (PubChem CID 141274198) has the molecular formula C36H58 and a molecular weight of 490.86 g/mol. Its IUPAC name is 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne.

Molecular Properties

Compound Name8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne
PubChem CID141274198
Molecular FormulaC36H58
Molecular Weight490.86 g/mol
Exact Mass490.45
IUPAC Name8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne
SMILESCCCCC#CC(CCCC)C(C#CC=CCCCCCC)(C#CCCCCC)C=CCCCCC
InChIInChI=1S/C36H58/c1-6-11-16-20-21-22-25-29-34-36(32-27-23-17-12-7-2,33-28-24-18-13-8-3)35(30-15-10-5)31-26-19-14-9-4/h22,25,27,32,35H,6-21,23-24,30H2,1-5H3
InChIKeyKARORIVAWMSQME-UHFFFAOYSA-N
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.86
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne?
The IUPAC name of 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne (CID 141274198) is 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne.
What is the SMILES notation for 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne?
The canonical SMILES for 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne is CCCCC#CC(CCCC)C(C#CC=CCCCCCC)(C#CCCCCC)C=CCCCCC.
What is the InChIKey of 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne?
The InChIKey is KARORIVAWMSQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58/c1-6-11-16-20-21-22-25-29-34-36(32-27-23-17-12-7-2,33-28-24-18-13-8-3)35(30-15-10-5)31-26-19-14-9-4/h22,25,27,32,35H,6-21,23-24,30H2,1-5H3.
What are the key properties of 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne?
8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne has a molecular weight of 490.86 g/mol, XLogP of 11.22, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hept-1-ynyl-8-undec-6-yn-5-yloctadeca-6,11-dien-9-yne is sourced from PubChem (CID 141274198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).