methyl 3-butoxy-4-oxopyran-2-carboxylate

C11H14O5 — CID 87688555

IUPACmethyl 3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)occc1=O
InChIInChI=1S/C11H14O5/c1-3-4-6-15-9-8(12)5-7-16-10(9)11(13)14-2/h5,7H,3-4,6H2,1-2H3
InChIKeyQXPUUCHTZUBDES-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-butoxy-4-oxopyran-2-carboxylate

methyl 3-butoxy-4-oxopyran-2-carboxylate (PubChem CID 87688555) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-butoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-butoxy-4-oxopyran-2-carboxylate
PubChem CID87688555
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OC)occc1=O
InChIInChI=1S/C11H14O5/c1-3-4-6-15-9-8(12)5-7-16-10(9)11(13)14-2/h5,7H,3-4,6H2,1-2H3
InChIKeyQXPUUCHTZUBDES-UHFFFAOYSA-N
XLogP1.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.61
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 3-butoxy-4-oxopyran-2-carboxylate?
The IUPAC name of methyl 3-butoxy-4-oxopyran-2-carboxylate (CID 87688555) is methyl 3-butoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 3-butoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for methyl 3-butoxy-4-oxopyran-2-carboxylate is CCCCOc1c(C(=O)OC)occc1=O.
What is the InChIKey of methyl 3-butoxy-4-oxopyran-2-carboxylate?
The InChIKey is QXPUUCHTZUBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-4-6-15-9-8(12)5-7-16-10(9)11(13)14-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-butoxy-4-oxopyran-2-carboxylate?
methyl 3-butoxy-4-oxopyran-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 87688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).