9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid

C25H8O4 — CID 58816898

IUPAC9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid
SMILESCc1cc(C#CC#CC#CC#CC(=O)O)cc(C#CC#CC#CC#CC(=O)O)c1
InChIInChI=1S/C25H8O4/c1-21-18-22(14-10-6-2-4-8-12-16-24(26)27)20-23(19-21)15-11-7-3-5-9-13-17-25(28)29/h18-20H,1H3,(H,26,27)(H,28,29)
InChIKeyFTXPZUNMDYITEC-UHFFFAOYSA-N
MW372.34 g/mol
LogP0.89
Rot. Bonds

About 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid

9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid (PubChem CID 58816898) has the molecular formula C25H8O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid.

Molecular Properties

Compound Name9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid
PubChem CID58816898
Molecular FormulaC25H8O4
Molecular Weight372.34 g/mol
Exact Mass372.04
IUPAC Name9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid
SMILESCc1cc(C#CC#CC#CC#CC(=O)O)cc(C#CC#CC#CC#CC(=O)O)c1
InChIInChI=1S/C25H8O4/c1-21-18-22(14-10-6-2-4-8-12-16-24(26)27)20-23(19-21)15-11-7-3-5-9-13-17-25(28)29/h18-20H,1H3,(H,26,27)(H,28,29)
InChIKeyFTXPZUNMDYITEC-UHFFFAOYSA-N
XLogP0.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid?
The IUPAC name of 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid (CID 58816898) is 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid.
What is the SMILES notation for 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid?
The canonical SMILES for 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid is Cc1cc(C#CC#CC#CC#CC(=O)O)cc(C#CC#CC#CC#CC(=O)O)c1.
What is the InChIKey of 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid?
The InChIKey is FTXPZUNMDYITEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H8O4/c1-21-18-22(14-10-6-2-4-8-12-16-24(26)27)20-23(19-21)15-11-7-3-5-9-13-17-25(28)29/h18-20H,1H3,(H,26,27)(H,28,29).
What are the key properties of 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid?
9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid has a molecular weight of 372.34 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid is sourced from PubChem (CID 58816898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).