ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate

C9H12O4 — CID 11106016

IUPACethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)CC1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)7-4-5-8(10)13-6(7)2/h3-5H2,1-2H3
InChIKeyREEWRZRIFVINFF-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

About ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate

ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate (PubChem CID 11106016) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
PubChem CID11106016
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCCOC(=O)C1=C(C)OC(=O)CC1
InChIInChI=1S/C9H12O4/c1-3-12-9(11)7-4-5-8(10)13-6(7)2/h3-5H2,1-2H3
InChIKeyREEWRZRIFVINFF-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-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 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate (CID 11106016) is ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate is CCOC(=O)C1=C(C)OC(=O)CC1.
What is the InChIKey of ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The InChIKey is REEWRZRIFVINFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-12-9(11)7-4-5-8(10)13-6(7)2/h3-5H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 11106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).