henicosa-3,6,9-triyn-1-ol

C21H32O — CID 23255046

IUPAChenicosa-3,6,9-triyn-1-ol
SMILESCCCCCCCCCCCC#CCC#CCC#CCCO
InChIInChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-11,14,17,20-21H2,1H3
InChIKeyFXGPMMSYNQZNLB-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.08
Rot. Bonds10

About henicosa-3,6,9-triyn-1-ol

henicosa-3,6,9-triyn-1-ol (PubChem CID 23255046) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is henicosa-3,6,9-triyn-1-ol.

Molecular Properties

Compound Namehenicosa-3,6,9-triyn-1-ol
PubChem CID23255046
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Namehenicosa-3,6,9-triyn-1-ol
SMILESCCCCCCCCCCCC#CCC#CCC#CCCO
InChIInChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-11,14,17,20-21H2,1H3
InChIKeyFXGPMMSYNQZNLB-UHFFFAOYSA-N
XLogP5.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.08
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

heptadeca-4,7,10-triyne
CID 171715223
icosa-5,8,11-triyne
CID 139696043
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
undeca-3,5-diyn-1-ol
CID 15306342
undec-5-yn-1-ol
CID 13113234
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
henicos-8-yne
CID 22224321
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
nonadeca-6,9,12-triyne-1,19-diol
CID 171715193

Frequently Asked Questions

What is the IUPAC name of henicosa-3,6,9-triyn-1-ol?
The IUPAC name of henicosa-3,6,9-triyn-1-ol (CID 23255046) is henicosa-3,6,9-triyn-1-ol.
What is the SMILES notation for henicosa-3,6,9-triyn-1-ol?
The canonical SMILES for henicosa-3,6,9-triyn-1-ol is CCCCCCCCCCCC#CCC#CCC#CCCO.
What is the InChIKey of henicosa-3,6,9-triyn-1-ol?
The InChIKey is FXGPMMSYNQZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-11,14,17,20-21H2,1H3.
What are the key properties of henicosa-3,6,9-triyn-1-ol?
henicosa-3,6,9-triyn-1-ol has a molecular weight of 300.49 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicosa-3,6,9-triyn-1-ol is sourced from PubChem (CID 23255046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).