7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid

C26H32O5 — CID 174159795

IUPAC7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc2c1oc1c(CCCCCCC(=O)O)cccc12
InChIInChI=1S/C26H32O5/c27-23(28)17-7-3-1-5-11-19-13-9-15-21-22-16-10-14-20(26(22)31-25(19)21)12-6-2-4-8-18-24(29)30/h9-10,13-16H,1-8,11-12,17-18H2,(H,27,28)(H,29,30)
InChIKeyUSCXADZUJPYWJM-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.74
Rot. Bonds14

About 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid

7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid (PubChem CID 174159795) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
PubChem CID174159795
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc2c1oc1c(CCCCCCC(=O)O)cccc12
InChIInChI=1S/C26H32O5/c27-23(28)17-7-3-1-5-11-19-13-9-15-21-22-16-10-14-20(26(22)31-25(19)21)12-6-2-4-8-18-24(29)30/h9-10,13-16H,1-8,11-12,17-18H2,(H,27,28)(H,29,30)
InChIKeyUSCXADZUJPYWJM-UHFFFAOYSA-N
XLogP6.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
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CID 71347967
10-(1-hydroxynaphthalen-2-yl)decanoic acid
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CID 6331183
CID 6331183

Frequently Asked Questions

What is the IUPAC name of 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid?
The IUPAC name of 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid (CID 174159795) is 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid.
What is the SMILES notation for 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid?
The canonical SMILES for 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid is O=C(O)CCCCCCc1cccc2c1oc1c(CCCCCCC(=O)O)cccc12.
What is the InChIKey of 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid?
The InChIKey is USCXADZUJPYWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c27-23(28)17-7-3-1-5-11-19-13-9-15-21-22-16-10-14-20(26(22)31-25(19)21)12-6-2-4-8-18-24(29)30/h9-10,13-16H,1-8,11-12,17-18H2,(H,27,28)(H,29,30).
What are the key properties of 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid?
7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid is sourced from PubChem (CID 174159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).