2-(1-benzofuran-3-yl)octanoic acid

C16H20O3 — CID 66764434

IUPAC2-(1-benzofuran-3-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1coc2ccccc12
InChIInChI=1S/C16H20O3/c1-2-3-4-5-9-13(16(17)18)14-11-19-15-10-7-6-8-12(14)15/h6-8,10-11,13H,2-5,9H2,1H3,(H,17,18)
InChIKeyXDGQMYKEFNEVCN-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.57
Rot. Bonds7

About 2-(1-benzofuran-3-yl)octanoic acid

2-(1-benzofuran-3-yl)octanoic acid (PubChem CID 66764434) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)octanoic acid.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)octanoic acid
PubChem CID66764434
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(1-benzofuran-3-yl)octanoic acid
SMILESCCCCCCC(C(=O)O)c1coc2ccccc12
InChIInChI=1S/C16H20O3/c1-2-3-4-5-9-13(16(17)18)14-11-19-15-10-7-6-8-12(14)15/h6-8,10-11,13H,2-5,9H2,1H3,(H,17,18)
InChIKeyXDGQMYKEFNEVCN-UHFFFAOYSA-N
XLogP4.57
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(1-benzofuran-3-carbonyl)-3-ethyloctanoic acid
CID 22925286
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(2-ethoxyphenyl)octanoic acid
CID 174447209
2-[3-(1-carboxyundecyl)anthracen-2-yl]-6,7-dioxododecanoic acid
CID 137441055
(1S)-1-(1-benzofuran-3-yl)pentan-1-amine
CID 165356907
2-(2-pyridin-1-ium-1-ylphenyl)nonadecanoic acid
CID 69480674
2-(2-pyridin-1-ium-1-ylphenyl)tridecanoic acid
CID 69479552
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)octanoic acid?
The IUPAC name of 2-(1-benzofuran-3-yl)octanoic acid (CID 66764434) is 2-(1-benzofuran-3-yl)octanoic acid.
What is the SMILES notation for 2-(1-benzofuran-3-yl)octanoic acid?
The canonical SMILES for 2-(1-benzofuran-3-yl)octanoic acid is CCCCCCC(C(=O)O)c1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-yl)octanoic acid?
The InChIKey is XDGQMYKEFNEVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-3-4-5-9-13(16(17)18)14-11-19-15-10-7-6-8-12(14)15/h6-8,10-11,13H,2-5,9H2,1H3,(H,17,18).
What are the key properties of 2-(1-benzofuran-3-yl)octanoic acid?
2-(1-benzofuran-3-yl)octanoic acid has a molecular weight of 260.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)octanoic acid is sourced from PubChem (CID 66764434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).