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

C9H10O4 — CID 14516659

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

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

ethyl 4-methyl-6-oxopyran-2-carboxylate (PubChem CID 14516659) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is ethyl 4-methyl-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-oxopyran-2-carboxylate
PubChem CID14516659
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Nameethyl 4-methyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1cc(C)cc(=O)o1
InChIInChI=1S/C9H10O4/c1-3-12-9(11)7-4-6(2)5-8(10)13-7/h4-5H,3H2,1-2H3
InChIKeyFTILMQZYWXWNCU-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

Analyze ethyl 4-methyl-6-oxopyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-oxopyran-2-carboxylate?
The IUPAC name of ethyl 4-methyl-6-oxopyran-2-carboxylate (CID 14516659) is ethyl 4-methyl-6-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-oxopyran-2-carboxylate is CCOC(=O)c1cc(C)cc(=O)o1.
What is the InChIKey of ethyl 4-methyl-6-oxopyran-2-carboxylate?
The InChIKey is FTILMQZYWXWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-12-9(11)7-4-6(2)5-8(10)13-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-oxopyran-2-carboxylate?
ethyl 4-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 4-methyl-6-oxopyran-2-carboxylate is sourced from PubChem (CID 14516659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).