8,11,16-trimethylpentacos-12-yne

C28H54 — CID 22223790

IUPAC8,11,16-trimethylpentacos-12-yne
SMILESCCCCCCCCCC(C)CCC#CC(C)CCC(C)CCCCCCC
InChIInChI=1S/C28H54/c1-6-8-10-12-13-15-17-20-26(3)22-18-19-23-28(5)25-24-27(4)21-16-14-11-9-7-2/h26-28H,6-18,20-22,24-25H2,1-5H3
InChIKeySTAVZIVMWMMYTD-UHFFFAOYSA-N
MW390.74 g/mol
LogP9.96
Rot. Bonds19

About 8,11,16-trimethylpentacos-12-yne

8,11,16-trimethylpentacos-12-yne (PubChem CID 22223790) has the molecular formula C28H54 and a molecular weight of 390.74 g/mol. Its IUPAC name is 8,11,16-trimethylpentacos-12-yne.

Molecular Properties

Compound Name8,11,16-trimethylpentacos-12-yne
PubChem CID22223790
Molecular FormulaC28H54
Molecular Weight390.74 g/mol
Exact Mass390.42
IUPAC Name8,11,16-trimethylpentacos-12-yne
SMILESCCCCCCCCCC(C)CCC#CC(C)CCC(C)CCCCCCC
InChIInChI=1S/C28H54/c1-6-8-10-12-13-15-17-20-26(3)22-18-19-23-28(5)25-24-27(4)21-16-14-11-9-7-2/h26-28H,6-18,20-22,24-25H2,1-5H3
InChIKeySTAVZIVMWMMYTD-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.74
LogP ≤ 59.96
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

9-methylhexadec-5-yne
CID 22223866
18,21-dimethyloctacos-12-yne
CID 22224150
11,14-dimethylhexacosane
CID 86148083
5,8,18,24-tetramethylhentriacontane
CID 6430103
6-methyloctacosane
CID 22223942
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594

Frequently Asked Questions

What is the IUPAC name of 8,11,16-trimethylpentacos-12-yne?
The IUPAC name of 8,11,16-trimethylpentacos-12-yne (CID 22223790) is 8,11,16-trimethylpentacos-12-yne.
What is the SMILES notation for 8,11,16-trimethylpentacos-12-yne?
The canonical SMILES for 8,11,16-trimethylpentacos-12-yne is CCCCCCCCCC(C)CCC#CC(C)CCC(C)CCCCCCC.
What is the InChIKey of 8,11,16-trimethylpentacos-12-yne?
The InChIKey is STAVZIVMWMMYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54/c1-6-8-10-12-13-15-17-20-26(3)22-18-19-23-28(5)25-24-27(4)21-16-14-11-9-7-2/h26-28H,6-18,20-22,24-25H2,1-5H3.
What are the key properties of 8,11,16-trimethylpentacos-12-yne?
8,11,16-trimethylpentacos-12-yne has a molecular weight of 390.74 g/mol, XLogP of 9.96, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,16-trimethylpentacos-12-yne is sourced from PubChem (CID 22223790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).