5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid

C12H16O5 — CID 170990719

IUPAC5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid
SMILESCOc1cc(=O)oc(CCCCC(=O)O)c1C
InChIInChI=1S/C12H16O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyINICFVGUGFNIGM-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.75
Rot. Bonds6

About 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid

5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid (PubChem CID 170990719) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid
PubChem CID170990719
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid
SMILESCOc1cc(=O)oc(CCCCC(=O)O)c1C
InChIInChI=1S/C12H16O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyINICFVGUGFNIGM-UHFFFAOYSA-N
XLogP1.75
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid?
The IUPAC name of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid (CID 170990719) is 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid.
What is the SMILES notation for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid?
The canonical SMILES for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid is COc1cc(=O)oc(CCCCC(=O)O)c1C.
What is the InChIKey of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid?
The InChIKey is INICFVGUGFNIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8-9(5-3-4-6-11(13)14)17-12(15)7-10(8)16-2/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid?
5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoic acid is sourced from PubChem (CID 170990719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).