ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate

C13H18O4 — CID 11436348

IUPACethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate
SMILESCCCCc1cc(C)c(C(=O)OCC)c(=O)o1
InChIInChI=1S/C13H18O4/c1-4-6-7-10-8-9(3)11(13(15)17-10)12(14)16-5-2/h8H,4-7H2,1-3H3
InChIKeyTYOGHTTXQAXMTD-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.47
Rot. Bonds5

About ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate

ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate (PubChem CID 11436348) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate
PubChem CID11436348
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate
SMILESCCCCc1cc(C)c(C(=O)OCC)c(=O)o1
InChIInChI=1S/C13H18O4/c1-4-6-7-10-8-9(3)11(13(15)17-10)12(14)16-5-2/h8H,4-7H2,1-3H3
InChIKeyTYOGHTTXQAXMTD-UHFFFAOYSA-N
XLogP2.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate?
The IUPAC name of ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate (CID 11436348) is ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate is CCCCc1cc(C)c(C(=O)OCC)c(=O)o1.
What is the InChIKey of ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate?
The InChIKey is TYOGHTTXQAXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-7-10-8-9(3)11(13(15)17-10)12(14)16-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate?
ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-4-methyl-2-oxopyran-3-carboxylate is sourced from PubChem (CID 11436348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).