(4-hexyl-2,5-dioxofuran-3-yl) acetate

C12H16O5 — CID 175248097

IUPAC(4-hexyl-2,5-dioxofuran-3-yl) acetate
SMILESCCCCCCC1=C(OC(C)=O)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-3-4-5-6-7-9-10(16-8(2)13)12(15)17-11(9)14/h3-7H2,1-2H3
InChIKeyCJMACLCQHHMKPB-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.86
Rot. Bonds6

About (4-hexyl-2,5-dioxofuran-3-yl) acetate

(4-hexyl-2,5-dioxofuran-3-yl) acetate (PubChem CID 175248097) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (4-hexyl-2,5-dioxofuran-3-yl) acetate.

Molecular Properties

Compound Name(4-hexyl-2,5-dioxofuran-3-yl) acetate
PubChem CID175248097
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(4-hexyl-2,5-dioxofuran-3-yl) acetate
SMILESCCCCCCC1=C(OC(C)=O)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-3-4-5-6-7-9-10(16-8(2)13)12(15)17-11(9)14/h3-7H2,1-2H3
InChIKeyCJMACLCQHHMKPB-UHFFFAOYSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-hexyl-2,5-dioxofuran-3-yl) acetate?
The IUPAC name of (4-hexyl-2,5-dioxofuran-3-yl) acetate (CID 175248097) is (4-hexyl-2,5-dioxofuran-3-yl) acetate.
What is the SMILES notation for (4-hexyl-2,5-dioxofuran-3-yl) acetate?
The canonical SMILES for (4-hexyl-2,5-dioxofuran-3-yl) acetate is CCCCCCC1=C(OC(C)=O)C(=O)OC1=O.
What is the InChIKey of (4-hexyl-2,5-dioxofuran-3-yl) acetate?
The InChIKey is CJMACLCQHHMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-4-5-6-7-9-10(16-8(2)13)12(15)17-11(9)14/h3-7H2,1-2H3.
What are the key properties of (4-hexyl-2,5-dioxofuran-3-yl) acetate?
(4-hexyl-2,5-dioxofuran-3-yl) acetate has a molecular weight of 240.25 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-2,5-dioxofuran-3-yl) acetate is sourced from PubChem (CID 175248097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).