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

C9H10O4 — CID 164685513

IUPACethyl 3-methyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)ccc1C
InChIInChI=1S/C9H10O4/c1-3-12-9(11)8-6(2)4-5-7(10)13-8/h4-5H,3H2,1-2H3
InChIKeyONHFJYHRGSDYKE-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.12
Rot. Bonds2

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

ethyl 3-methyl-6-oxopyran-2-carboxylate (PubChem CID 164685513) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl 3-methyl-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-oxopyran-2-carboxylate
PubChem CID164685513
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Nameethyl 3-methyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)ccc1C
InChIInChI=1S/C9H10O4/c1-3-12-9(11)8-6(2)4-5-7(10)13-8/h4-5H,3H2,1-2H3
InChIKeyONHFJYHRGSDYKE-UHFFFAOYSA-N
XLogP1.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
methyl 4-methyl-2-oxo-2H-pyran-6-carboxylate
CID 2739565
2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-
CID 5387141
Citreopyrone C
CID 10678671
6-Acetyl-4-methoxy-3-methylpyran-2-one
CID 15172623
Nigrosporapyrone D
CID 42611989
Fusarilactone B
CID 139584208
4-ethyl-2H-pyran-2-one-6-carboxylic acid
CID 14516694
Iso-arabidopaldehyde
CID 102515091
Iso-arabidopyl alcohol
CID 102515144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-6-oxopyran-2-carboxylate (CID 164685513) is ethyl 3-methyl-6-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-oxopyran-2-carboxylate is CCOC(=O)c1oc(=O)ccc1C.
What is the InChIKey of ethyl 3-methyl-6-oxopyran-2-carboxylate?
The InChIKey is ONHFJYHRGSDYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-12-9(11)8-6(2)4-5-7(10)13-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-6-oxopyran-2-carboxylate?
ethyl 3-methyl-6-oxopyran-2-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-oxopyran-2-carboxylate is sourced from PubChem (CID 164685513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).