7-methylpentacos-8-yn-7-ol

C26H50O — CID 12021603

IUPAC7-methylpentacos-8-yn-7-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(O)CCCCCC
InChIInChI=1S/C26H50O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-26(3,27)24-22-9-7-5-2/h27H,4-22,24H2,1-3H3
InChIKeyMZGHTIJHHMBLTM-UHFFFAOYSA-N
MW378.69 g/mol
LogP8.58
Rot. Bonds19

About 7-methylpentacos-8-yn-7-ol

7-methylpentacos-8-yn-7-ol (PubChem CID 12021603) has the molecular formula C26H50O and a molecular weight of 378.69 g/mol. Its IUPAC name is 7-methylpentacos-8-yn-7-ol.

Molecular Properties

Compound Name7-methylpentacos-8-yn-7-ol
PubChem CID12021603
Molecular FormulaC26H50O
Molecular Weight378.69 g/mol
Exact Mass378.39
IUPAC Name7-methylpentacos-8-yn-7-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(O)CCCCCC
InChIInChI=1S/C26H50O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-26(3,27)24-22-9-7-5-2/h27H,4-22,24H2,1-3H3
InChIKeyMZGHTIJHHMBLTM-UHFFFAOYSA-N
XLogP8.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylpentacos-8-yn-7-ol?
The IUPAC name of 7-methylpentacos-8-yn-7-ol (CID 12021603) is 7-methylpentacos-8-yn-7-ol.
What is the SMILES notation for 7-methylpentacos-8-yn-7-ol?
The canonical SMILES for 7-methylpentacos-8-yn-7-ol is CCCCCCCCCCCCCCCCC#CC(C)(O)CCCCCC.
What is the InChIKey of 7-methylpentacos-8-yn-7-ol?
The InChIKey is MZGHTIJHHMBLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-25-26(3,27)24-22-9-7-5-2/h27H,4-22,24H2,1-3H3.
What are the key properties of 7-methylpentacos-8-yn-7-ol?
7-methylpentacos-8-yn-7-ol has a molecular weight of 378.69 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylpentacos-8-yn-7-ol is sourced from PubChem (CID 12021603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).