pentacos-6-ynoic acid

C25H46O2 — CID 71542375

IUPACpentacos-6-ynoic acid
SMILESCCCCCCCCCCCCCCCCCCC#CCCCCC(=O)O
InChIInChI=1S/C25H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-18,21-24H2,1H3,(H,26,27)
InChIKeyAKCWAXRSJDWHDG-UHFFFAOYSA-N
MW378.64 g/mol
LogP8.29
Rot. Bonds20

About pentacos-6-ynoic acid

pentacos-6-ynoic acid (PubChem CID 71542375) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is pentacos-6-ynoic acid.

Molecular Properties

Compound Namepentacos-6-ynoic acid
PubChem CID71542375
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Namepentacos-6-ynoic acid
SMILESCCCCCCCCCCCCCCCCCCC#CCCCCC(=O)O
InChIInChI=1S/C25H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-18,21-24H2,1H3,(H,26,27)
InChIKeyAKCWAXRSJDWHDG-UHFFFAOYSA-N
XLogP8.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 58.29
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

dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
dodec-6-ynoic acid
CID 5312609
hexadec-5-ynoic acid
CID 15958429
octadeca-9,12-diynoic acid
CID 1931
octadeca-6,9,12-triynoic acid
CID 5312682
hentriaconta-12,14-diynoic acid
CID 134916943
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
octadeca-8,10-diynoic acid
CID 5312666
nonadeca-10,12-diynoic acid
CID 89160943
heptadeca-6,8-diynoic acid
CID 86161368

Frequently Asked Questions

What is the IUPAC name of pentacos-6-ynoic acid?
The IUPAC name of pentacos-6-ynoic acid (CID 71542375) is pentacos-6-ynoic acid.
What is the SMILES notation for pentacos-6-ynoic acid?
The canonical SMILES for pentacos-6-ynoic acid is CCCCCCCCCCCCCCCCCCC#CCCCCC(=O)O.
What is the InChIKey of pentacos-6-ynoic acid?
The InChIKey is AKCWAXRSJDWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-18,21-24H2,1H3,(H,26,27).
What are the key properties of pentacos-6-ynoic acid?
pentacos-6-ynoic acid has a molecular weight of 378.64 g/mol, XLogP of 8.29, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentacos-6-ynoic acid is sourced from PubChem (CID 71542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).