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

C13H18O5 — CID 170989040

IUPACmethyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
SMILESCCCCCCC1=C(CC(=O)OC)C(=O)OC1=O
InChIInChI=1S/C13H18O5/c1-3-4-5-6-7-9-10(8-11(14)17-2)13(16)18-12(9)15/h3-8H2,1-2H3
InChIKeyVBACWXDMVNEMRN-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.90
Rot. Bonds7

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

methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate (PubChem CID 170989040) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
PubChem CID170989040
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
SMILESCCCCCCC1=C(CC(=O)OC)C(=O)OC1=O
InChIInChI=1S/C13H18O5/c1-3-4-5-6-7-9-10(8-11(14)17-2)13(16)18-12(9)15/h3-8H2,1-2H3
InChIKeyVBACWXDMVNEMRN-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.90
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 methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate?
The IUPAC name of methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate (CID 170989040) is methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate?
The canonical SMILES for methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate is CCCCCCC1=C(CC(=O)OC)C(=O)OC1=O.
What is the InChIKey of methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate?
The InChIKey is VBACWXDMVNEMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-4-5-6-7-9-10(8-11(14)17-2)13(16)18-12(9)15/h3-8H2,1-2H3.
What are the key properties of methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate?
methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate has a molecular weight of 254.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate is sourced from PubChem (CID 170989040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).