ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate

C14H18O6 — CID 167619584

IUPACethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occ(C(C)=O)c1=O
InChIInChI=1S/C14H18O6/c1-4-6-7-19-12-11(16)10(9(3)15)8-20-13(12)14(17)18-5-2/h8H,4-7H2,1-3H3
InChIKeyCKNVPROFSCLCQU-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.20
Rot. Bonds7

About ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate

ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate (PubChem CID 167619584) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate
PubChem CID167619584
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Nameethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)OCC)occ(C(C)=O)c1=O
InChIInChI=1S/C14H18O6/c1-4-6-7-19-12-11(16)10(9(3)15)8-20-13(12)14(17)18-5-2/h8H,4-7H2,1-3H3
InChIKeyCKNVPROFSCLCQU-UHFFFAOYSA-N
XLogP2.20
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate (CID 167619584) is ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate is CCCCOc1c(C(=O)OCC)occ(C(C)=O)c1=O.
What is the InChIKey of ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate?
The InChIKey is CKNVPROFSCLCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-6-7-19-12-11(16)10(9(3)15)8-20-13(12)14(17)18-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate?
ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-3-butoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 167619584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).