methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate

C12H16O5 — CID 170988695

IUPACmethyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate
SMILESCOC(=O)CCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-8-9(12(15)17-11(8)14)6-4-3-5-7-10(13)16-2/h3-7H2,1-2H3
InChIKeyPUAIFQYRWMPRLW-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.51
Rot. Bonds6

About methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate

methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate (PubChem CID 170988695) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate
PubChem CID170988695
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate
SMILESCOC(=O)CCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C12H16O5/c1-8-9(12(15)17-11(8)14)6-4-3-5-7-10(13)16-2/h3-7H2,1-2H3
InChIKeyPUAIFQYRWMPRLW-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate?
The IUPAC name of methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate (CID 170988695) is methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate.
What is the SMILES notation for methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate?
The canonical SMILES for methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate is COC(=O)CCCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate?
The InChIKey is PUAIFQYRWMPRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-9(12(15)17-11(8)14)6-4-3-5-7-10(13)16-2/h3-7H2,1-2H3.
What are the key properties of methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate?
methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate has a molecular weight of 240.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methyl-2,5-dioxofuran-3-yl)hexanoate is sourced from PubChem (CID 170988695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).