ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate

C10H12O4 — CID 45076193

IUPACethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)cc(C)c1C
InChIInChI=1S/C10H12O4/c1-4-13-10(12)9-7(3)6(2)5-8(11)14-9/h5H,4H2,1-3H3
InChIKeyMKEBTGOYUVCVEV-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.43
Rot. Bonds2

About ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate

ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate (PubChem CID 45076193) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
PubChem CID45076193
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 3,4-dimethyl-6-oxopyran-2-carboxylate
SMILESCCOC(=O)c1oc(=O)cc(C)c1C
InChIInChI=1S/C10H12O4/c1-4-13-10(12)9-7(3)6(2)5-8(11)14-9/h5H,4H2,1-3H3
InChIKeyMKEBTGOYUVCVEV-UHFFFAOYSA-N
XLogP1.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate (CID 45076193) is ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate is CCOC(=O)c1oc(=O)cc(C)c1C.
What is the InChIKey of ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate?
The InChIKey is MKEBTGOYUVCVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-13-10(12)9-7(3)6(2)5-8(11)14-9/h5H,4H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate?
ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-6-oxopyran-2-carboxylate is sourced from PubChem (CID 45076193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).