ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate

C13H16O6 — CID 15636167

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)Cc1oc(=O)c(C)cc1C(=O)OCC
InChIInChI=1S/C13H16O6/c1-4-17-11(14)7-10-9(13(16)18-5-2)6-8(3)12(15)19-10/h6H,4-5,7H2,1-3H3
InChIKeyXHYORSXHCMWSGO-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.23
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate (PubChem CID 15636167) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate
PubChem CID15636167
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)Cc1oc(=O)c(C)cc1C(=O)OCC
InChIInChI=1S/C13H16O6/c1-4-17-11(14)7-10-9(13(16)18-5-2)6-8(3)12(15)19-10/h6H,4-5,7H2,1-3H3
InChIKeyXHYORSXHCMWSGO-UHFFFAOYSA-N
XLogP1.23
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Pyrenocine A
CID 6312351
Diethyl 2-[(5-methoxy-4-oxopyran-2-yl)methylidene]propanedioate
CID 1811924
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
3-(Methoxycarbonyl)-2H-cyclohepta[b]furan-2-one
CID 10081616
methyl (E)-3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
CID 137633256
a-Pyrone phomone D
CID 137643201
Rosellisin
CID 5358551
Ifhbfwlmlspism-fkjilziqsa-
CID 11368654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate (CID 15636167) is ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate is CCOC(=O)Cc1oc(=O)c(C)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate?
The InChIKey is XHYORSXHCMWSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-17-11(14)7-10-9(13(16)18-5-2)6-8(3)12(15)19-10/h6H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 15636167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).