2-methyldocos-3-yn-2-ol

C23H44O — CID 86040902

IUPAC2-methyldocos-3-yn-2-ol
SMILESCCCCCCCCCCCCCCCCCCC#CC(C)(C)O
InChIInChI=1S/C23H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2,3)24/h24H,4-20H2,1-3H3
InChIKeyJBDQEWUTAXKEFF-UHFFFAOYSA-N
MW336.60 g/mol
LogP7.41
Rot. Bonds16

About 2-methyldocos-3-yn-2-ol

2-methyldocos-3-yn-2-ol (PubChem CID 86040902) has the molecular formula C23H44O and a molecular weight of 336.60 g/mol. Its IUPAC name is 2-methyldocos-3-yn-2-ol.

Molecular Properties

Compound Name2-methyldocos-3-yn-2-ol
PubChem CID86040902
Molecular FormulaC23H44O
Molecular Weight336.60 g/mol
Exact Mass336.34
IUPAC Name2-methyldocos-3-yn-2-ol
SMILESCCCCCCCCCCCCCCCCCCC#CC(C)(C)O
InChIInChI=1S/C23H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2,3)24/h24H,4-20H2,1-3H3
InChIKeyJBDQEWUTAXKEFF-UHFFFAOYSA-N
XLogP7.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.60
LogP ≤ 57.41
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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Related Compounds

2-Methylnon-3-yn-2-ol
CID 11672699
Hexadecynol
CID 22348650
Octadecynol
CID 87109015
Heptadecynol
CID 87109060
Triacontinol
CID 129701446
2-Methyldodeca-3,5-diyn-2-ol
CID 11264003
2-Hydroxy-2-methyl-3-eicosyne
CID 12021385
3-Hydroxy-3-methyl-4-heneicosyne
CID 12021387
2-Methyl-3-decyn-2-ol
CID 12384075
2-Methyl-2-t-butylperoxy-3-hexadecyne
CID 15446099
2-Methyl-3,5-octadecadiyne-2-ol
CID 23238811
2-Methyl-3,5-tricosadiyne-2-ol
CID 23238812

Frequently Asked Questions

What is the IUPAC name of 2-methyldocos-3-yn-2-ol?
The IUPAC name of 2-methyldocos-3-yn-2-ol (CID 86040902) is 2-methyldocos-3-yn-2-ol.
What is the SMILES notation for 2-methyldocos-3-yn-2-ol?
The canonical SMILES for 2-methyldocos-3-yn-2-ol is CCCCCCCCCCCCCCCCCCC#CC(C)(C)O.
What is the InChIKey of 2-methyldocos-3-yn-2-ol?
The InChIKey is JBDQEWUTAXKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2,3)24/h24H,4-20H2,1-3H3.
What are the key properties of 2-methyldocos-3-yn-2-ol?
2-methyldocos-3-yn-2-ol has a molecular weight of 336.60 g/mol, XLogP of 7.41, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldocos-3-yn-2-ol is sourced from PubChem (CID 86040902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).