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

C9H10O4 — CID 15578414

IUPACethyl 6-methyl-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(C)o1
InChIInChI=1S/C9H10O4/c1-3-12-9(11)8-5-7(10)4-6(2)13-8/h4-5H,3H2,1-2H3
InChIKeyPKBUTRMUDHQZOG-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.12
Rot. Bonds2

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

ethyl 6-methyl-4-oxopyran-2-carboxylate (PubChem CID 15578414) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxopyran-2-carboxylate
PubChem CID15578414
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Nameethyl 6-methyl-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(=O)cc(C)o1
InChIInChI=1S/C9H10O4/c1-3-12-9(11)8-5-7(10)4-6(2)13-8/h4-5H,3H2,1-2H3
InChIKeyPKBUTRMUDHQZOG-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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxopyran-2-carboxylate (CID 15578414) is ethyl 6-methyl-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxopyran-2-carboxylate is CCOC(=O)c1cc(=O)cc(C)o1.
What is the InChIKey of ethyl 6-methyl-4-oxopyran-2-carboxylate?
The InChIKey is PKBUTRMUDHQZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-12-9(11)8-5-7(10)4-6(2)13-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-oxopyran-2-carboxylate?
ethyl 6-methyl-4-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 6-methyl-4-oxopyran-2-carboxylate is sourced from PubChem (CID 15578414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).