5-octan-2-yloxy-2-benzofuran-1,3-dione

C16H20O4 — CID 139672259

IUPAC5-octan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCCCCCC(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H20O4/c1-3-4-5-6-7-11(2)19-12-8-9-13-14(10-12)16(18)20-15(13)17/h8-11H,3-7H2,1-2H3
InChIKeyUMHXGZJOCVSONM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.73
Rot. Bonds7

About 5-octan-2-yloxy-2-benzofuran-1,3-dione

5-octan-2-yloxy-2-benzofuran-1,3-dione (PubChem CID 139672259) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-octan-2-yloxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-octan-2-yloxy-2-benzofuran-1,3-dione
PubChem CID139672259
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5-octan-2-yloxy-2-benzofuran-1,3-dione
SMILESCCCCCCC(C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C16H20O4/c1-3-4-5-6-7-11(2)19-12-8-9-13-14(10-12)16(18)20-15(13)17/h8-11H,3-7H2,1-2H3
InChIKeyUMHXGZJOCVSONM-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-butan-2-yloxy-2-benzofuran-1,3-dione
CID 139672180
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2-(2-hydroxyphenyl)-4-[(2S)-octan-2-yl]oxyphenol
CID 139993636
4-heptan-2-yloxy-2-benzofuran-1,3-dione
CID 139672171
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
decan-2-yloxybenzene
CID 12838331
1-(3-octan-2-yloxyphenyl)ethanamine
CID 79168344
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
3-heptan-2-yloxyaniline
CID 91558266
2-hydroxy-5-octadecan-2-yloxybenzenesulfonic acid
CID 88705531
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228

Frequently Asked Questions

What is the IUPAC name of 5-octan-2-yloxy-2-benzofuran-1,3-dione?
The IUPAC name of 5-octan-2-yloxy-2-benzofuran-1,3-dione (CID 139672259) is 5-octan-2-yloxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-octan-2-yloxy-2-benzofuran-1,3-dione?
The canonical SMILES for 5-octan-2-yloxy-2-benzofuran-1,3-dione is CCCCCCC(C)Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-octan-2-yloxy-2-benzofuran-1,3-dione?
The InChIKey is UMHXGZJOCVSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-4-5-6-7-11(2)19-12-8-9-13-14(10-12)16(18)20-15(13)17/h8-11H,3-7H2,1-2H3.
What are the key properties of 5-octan-2-yloxy-2-benzofuran-1,3-dione?
5-octan-2-yloxy-2-benzofuran-1,3-dione has a molecular weight of 276.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-2-yloxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 139672259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).