icosa-5,11,14-triynoic acid

C20H28O2 — CID 3082413

IUPACicosa-5,11,14-triynoic acid
SMILESCCCCCC#CCC#CCCCCC#CCCCC(=O)O
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11-14,17-19H2,1H3,(H,21,22)
InChIKeyPUFHKZOLKIZNMC-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.78
Rot. Bonds9

About icosa-5,11,14-triynoic acid

icosa-5,11,14-triynoic acid (PubChem CID 3082413) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is icosa-5,11,14-triynoic acid.

Molecular Properties

Compound Nameicosa-5,11,14-triynoic acid
PubChem CID3082413
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameicosa-5,11,14-triynoic acid
SMILESCCCCCC#CCC#CCCCCC#CCCCC(=O)O
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11-14,17-19H2,1H3,(H,21,22)
InChIKeyPUFHKZOLKIZNMC-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.78
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

octadeca-6,9,12-triynoic acid
CID 5312682
octadeca-9,12-diynoic acid
CID 1931
octadeca-4,7-diynoic acid
CID 5312649
hexadec-5-ynoic acid
CID 15958429
dodec-6-ynoic acid
CID 5312609
dotriacont-13-ynoic acid
CID 16654690
pentacos-6-ynoic acid
CID 71542375
docosa-7,15-diynoic acid
CID 87546312
octadeca-4,8-diynoic acid
CID 5312650
16-hydroxyhexadeca-5,8,11-triynoic acid
CID 123580508
nonadeca-10,12-diynoic acid
CID 89160943
hexacosa-11,13-diynoic acid
CID 71349846

Frequently Asked Questions

What is the IUPAC name of icosa-5,11,14-triynoic acid?
The IUPAC name of icosa-5,11,14-triynoic acid (CID 3082413) is icosa-5,11,14-triynoic acid.
What is the SMILES notation for icosa-5,11,14-triynoic acid?
The canonical SMILES for icosa-5,11,14-triynoic acid is CCCCCC#CCC#CCCCCC#CCCCC(=O)O.
What is the InChIKey of icosa-5,11,14-triynoic acid?
The InChIKey is PUFHKZOLKIZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11-14,17-19H2,1H3,(H,21,22).
What are the key properties of icosa-5,11,14-triynoic acid?
icosa-5,11,14-triynoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosa-5,11,14-triynoic acid is sourced from PubChem (CID 3082413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).