6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid

C26H36O6 — CID 72641091

IUPAC6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1ccc(C=Cc2ccc(CCCCC(C)(C)C(=O)O)o2)o1)C(=O)O
InChIInChI=1S/C26H36O6/c1-25(2,23(27)28)17-7-5-9-19-11-13-21(31-19)15-16-22-14-12-20(32-22)10-6-8-18-26(3,4)24(29)30/h11-16H,5-10,17-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXNKJHACVGKFYHG-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.69
Rot. Bonds14

About 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid

6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 72641091) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid
PubChem CID72641091
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCc1ccc(C=Cc2ccc(CCCCC(C)(C)C(=O)O)o2)o1)C(=O)O
InChIInChI=1S/C26H36O6/c1-25(2,23(27)28)17-7-5-9-19-11-13-21(31-19)15-16-22-14-12-20(32-22)10-6-8-18-26(3,4)24(29)30/h11-16H,5-10,17-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyXNKJHACVGKFYHG-UHFFFAOYSA-N
XLogP6.69
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid (CID 72641091) is 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CCCCc1ccc(C=Cc2ccc(CCCCC(C)(C)C(=O)O)o2)o1)C(=O)O.
What is the InChIKey of 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is XNKJHACVGKFYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-25(2,23(27)28)17-7-5-9-19-11-13-21(31-19)15-16-22-14-12-20(32-22)10-6-8-18-26(3,4)24(29)30/h11-16H,5-10,17-18H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid?
6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[5-(5-carboxy-5-methylhexyl)furan-2-yl]ethenyl]furan-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 72641091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).