methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate

C15H20O6 — CID 171159712

IUPACmethyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate
SMILESCCCCCc1cc(=O)oc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C15H20O6/c1-4-5-6-7-10-8-13(17)21-14(15(18)20-3)11(10)9-12(16)19-2/h8H,4-7,9H2,1-3H3
InChIKeyFDANHAUNZDDJHU-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.87
Rot. Bonds7

About methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate

methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate (PubChem CID 171159712) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate
PubChem CID171159712
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate
SMILESCCCCCc1cc(=O)oc(C(=O)OC)c1CC(=O)OC
InChIInChI=1S/C15H20O6/c1-4-5-6-7-10-8-13(17)21-14(15(18)20-3)11(10)9-12(16)19-2/h8H,4-7,9H2,1-3H3
InChIKeyFDANHAUNZDDJHU-UHFFFAOYSA-N
XLogP1.87
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate?
The IUPAC name of methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate (CID 171159712) is methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate?
The canonical SMILES for methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate is CCCCCc1cc(=O)oc(C(=O)OC)c1CC(=O)OC.
What is the InChIKey of methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate?
The InChIKey is FDANHAUNZDDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-5-6-7-10-8-13(17)21-14(15(18)20-3)11(10)9-12(16)19-2/h8H,4-7,9H2,1-3H3.
What are the key properties of methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate?
methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate is sourced from PubChem (CID 171159712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).