ethyl 3-butoxy-4-oxopyran-2-carboxylate

C12H16O5 — CID 88583816

IUPACethyl 3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occc1=O
InChIInChI=1S/C12H16O5/c1-3-5-7-16-10-9(13)6-8-17-11(10)12(14)15-4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyJIELGIHWAHOXMO-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 3-butoxy-4-oxopyran-2-carboxylate (PubChem CID 88583816) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3-butoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-butoxy-4-oxopyran-2-carboxylate
PubChem CID88583816
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occc1=O
InChIInChI=1S/C12H16O5/c1-3-5-7-16-10-9(13)6-8-17-11(10)12(14)15-4-2/h6,8H,3-5,7H2,1-2H3
InChIKeyJIELGIHWAHOXMO-UHFFFAOYSA-N
XLogP2.00
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.00
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 ethyl 3-butoxy-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-butoxy-4-oxopyran-2-carboxylate (CID 88583816) is ethyl 3-butoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-butoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-butoxy-4-oxopyran-2-carboxylate is CCCCOc1c(C(=O)OCC)occc1=O.
What is the InChIKey of ethyl 3-butoxy-4-oxopyran-2-carboxylate?
The InChIKey is JIELGIHWAHOXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-5-7-16-10-9(13)6-8-17-11(10)12(14)15-4-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 3-butoxy-4-oxopyran-2-carboxylate?
ethyl 3-butoxy-4-oxopyran-2-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 88583816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).