8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid

C22H36O5 — CID 138468997

IUPAC8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(=O)OC(O)C12
InChIInChI=1S/C22H36O5/c1-2-3-4-8-11-16-14-15-17(20-19(16)21(25)27-22(20)26)12-9-6-5-7-10-13-18(23)24/h14-17,19-21,25H,2-13H2,1H3,(H,23,24)
InChIKeyCCWBWYISJFGZSG-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.68
Rot. Bonds13

About 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid

8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid (PubChem CID 138468997) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid.

Molecular Properties

Compound Name8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid
PubChem CID138468997
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(=O)OC(O)C12
InChIInChI=1S/C22H36O5/c1-2-3-4-8-11-16-14-15-17(20-19(16)21(25)27-22(20)26)12-9-6-5-7-10-13-18(23)24/h14-17,19-21,25H,2-13H2,1H3,(H,23,24)
InChIKeyCCWBWYISJFGZSG-UHFFFAOYSA-N
XLogP4.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid?
The IUPAC name of 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid (CID 138468997) is 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid.
What is the SMILES notation for 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid?
The canonical SMILES for 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid is CCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(=O)OC(O)C12.
What is the InChIKey of 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid?
The InChIKey is CCWBWYISJFGZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-2-3-4-8-11-16-14-15-17(20-19(16)21(25)27-22(20)26)12-9-6-5-7-10-13-18(23)24/h14-17,19-21,25H,2-13H2,1H3,(H,23,24).
What are the key properties of 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid?
8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.68, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-hexyl-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-2-benzofuran-4-yl)octanoic acid is sourced from PubChem (CID 138468997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).