methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate

C13H18O5 — CID 10912069

IUPACmethyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate
SMILESCCCCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3
InChIKeyYJADFPIZQHEYNC-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate

methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate (PubChem CID 10912069) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate
PubChem CID10912069
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate
SMILESCCCCCc1oc(=O)cc(OC)c1C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3
InChIKeyYJADFPIZQHEYNC-UHFFFAOYSA-N
XLogP2.17
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate?
The IUPAC name of methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate (CID 10912069) is methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate is CCCCCc1oc(=O)cc(OC)c1C(=O)OC.
What is the InChIKey of methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate?
The InChIKey is YJADFPIZQHEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate?
methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate is sourced from PubChem (CID 10912069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).