4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione

C16H18O3 — CID 173139283

IUPAC4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione
SMILESCCCCCC/C=C/c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C16H18O3/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(18)19-15(13)17/h7-11H,2-6H2,1H3/b9-7+
InChIKeyZZCPBRHSUQEFMJ-VQHVLOKHSA-N
MW258.32 g/mol
LogP3.98
Rot. Bonds6

About 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione

4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione (PubChem CID 173139283) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione
PubChem CID173139283
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione
SMILESCCCCCC/C=C/c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C16H18O3/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(18)19-15(13)17/h7-11H,2-6H2,1H3/b9-7+
InChIKeyZZCPBRHSUQEFMJ-VQHVLOKHSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-dec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606032
3-dodec-1-enyl-2-(2-hydroxyphenyl)phenol
CID 139606033
5-dodec-1-enyl-2-benzofuran-1,3-dione
CID 173109553
3-dec-1-enylbenzene-1,2-diol
CID 139606028
1-[(E)-tetradec-1-enyl]naphthalene
CID 101307495
1-[(E)-dec-1-enyl]naphthalene
CID 11807631
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
2-methyl-3-pentadec-1-enylphenol
CID 69052424
1-bromo-2-oct-1-enylbenzene
CID 54357749
CID 173281821
CID 173281821
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
CID 139645705
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione (CID 173139283) is 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione is CCCCCC/C=C/c1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione?
The InChIKey is ZZCPBRHSUQEFMJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-3-4-5-6-7-9-12-10-8-11-13-14(12)16(18)19-15(13)17/h7-11H,2-6H2,1H3/b9-7+.
What are the key properties of 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione?
4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 173139283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).