4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one

C12H16O5 — CID 10376983

IUPAC4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1C(=O)CC(C)OC
InChIInChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3
InChIKeyVYMFDNISAJNCNA-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.56
Rot. Bonds5

About 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one

4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one (PubChem CID 10376983) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one
PubChem CID10376983
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one
SMILESCOc1cc(=O)oc(C)c1C(=O)CC(C)OC
InChIInChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3
InChIKeyVYMFDNISAJNCNA-UHFFFAOYSA-N
XLogP1.56
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one?
The IUPAC name of 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one (CID 10376983) is 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one?
The canonical SMILES for 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one is COc1cc(=O)oc(C)c1C(=O)CC(C)OC.
What is the InChIKey of 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one?
The InChIKey is VYMFDNISAJNCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3.
What are the key properties of 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one?
4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one has a molecular weight of 240.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(3-methoxybutanoyl)-6-methylpyran-2-one is sourced from PubChem (CID 10376983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).