8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acid

HCID 239706

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Basic information

CAS: 6935-55-3
Standard SMILES: CCCCCCC1C=CC(CCCCCCCC(=O)O)C2C(=O)OC(=O)C12
InChIKey: ZRBIDSORDFCGOL-UHFFFAOYSA-N
Molecular formula: C22H34O5
Average molar mass: 378.5 g/mol
Monoisotopic mass: 378.24062418

Names & identifiers

Preferred name: 8-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acid
IUPAC: 8-(7-hexyl-1,3-dioxo-3a,4,7,7a-tetrahydro-2-benzofuran-4-yl)octanoic acid

Names & synonyms

6935-55-38-(7-Hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydroisobenzofuran-4-yl)octanoic acid8-(7-hexyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl)octanoic acidNSC45075SCHEMBL279449DTXSID60286368NSC-45075

Database identifiers

CAS: 6935-55-3
PubChem CID: 239706
DTXSID: DTXSID60286368
Nikkaji: J1.969.667G

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 13
Heavy atoms: 27
Formal charge: 0
Complexity: 539

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