methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate

C13H20O4 — CID 11447818

IUPACmethyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C13H20O4/c1-10-9-11(13(15)17-10)7-5-3-4-6-8-12(14)16-2/h9-10H,3-8H2,1-2H3
InChIKeyRYWKKKWQEVCLSI-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.37
Rot. Bonds7

About methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate

methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate (PubChem CID 11447818) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate
PubChem CID11447818
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C13H20O4/c1-10-9-11(13(15)17-10)7-5-3-4-6-8-12(14)16-2/h9-10H,3-8H2,1-2H3
InChIKeyRYWKKKWQEVCLSI-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate?
The IUPAC name of methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate (CID 11447818) is methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate.
What is the SMILES notation for methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate?
The canonical SMILES for methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate is COC(=O)CCCCCCC1=CC(C)OC1=O.
What is the InChIKey of methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate?
The InChIKey is RYWKKKWQEVCLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10-9-11(13(15)17-10)7-5-3-4-6-8-12(14)16-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate?
methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate has a molecular weight of 240.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methyl-5-oxo-2H-furan-4-yl)heptanoate is sourced from PubChem (CID 11447818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).