2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol

C28H54O2 — CID 87793675

IUPAC2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol
SMILESCC(C)CCCC(C)CCCC(C)(O)C#CC(C)(O)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H54O2/c1-23(2)13-9-15-25(5)17-11-19-27(7,29)21-22-28(8,30)20-12-18-26(6)16-10-14-24(3)4/h23-26,29-30H,9-20H2,1-8H3
InChIKeyNQSLYRURGVWBBE-UHFFFAOYSA-N
MW422.74 g/mol
LogP7.76
Rot. Bonds16

About 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol

2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol (PubChem CID 87793675) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol.

Molecular Properties

Compound Name2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol
PubChem CID87793675
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol
SMILESCC(C)CCCC(C)CCCC(C)(O)C#CC(C)(O)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H54O2/c1-23(2)13-9-15-25(5)17-11-19-27(7,29)21-22-28(8,30)20-12-18-26(6)16-10-14-24(3)4/h23-26,29-30H,9-20H2,1-8H3
InChIKeyNQSLYRURGVWBBE-UHFFFAOYSA-N
XLogP7.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol?
The IUPAC name of 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol (CID 87793675) is 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol.
What is the SMILES notation for 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol?
The canonical SMILES for 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol is CC(C)CCCC(C)CCCC(C)(O)C#CC(C)(O)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol?
The InChIKey is NQSLYRURGVWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-23(2)13-9-15-25(5)17-11-19-27(7,29)21-22-28(8,30)20-12-18-26(6)16-10-14-24(3)4/h23-26,29-30H,9-20H2,1-8H3.
What are the key properties of 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol?
2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol has a molecular weight of 422.74 g/mol, XLogP of 7.76, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,13,17,21-hexamethyldocos-11-yne-10,13-diol is sourced from PubChem (CID 87793675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).