methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate

C9H10O5 — CID 540084

IUPACmethyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C9H10O5/c1-5-8(9(11)13-3)6(12-2)4-7(10)14-5/h4H,1-3H3
InChIKeyFTRWTXSSRMFVQH-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.74
Rot. Bonds2

About methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate

methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate (PubChem CID 540084) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate
PubChem CID540084
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate
SMILESCOC(=O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C9H10O5/c1-5-8(9(11)13-3)6(12-2)4-7(10)14-5/h4H,1-3H3
InChIKeyFTRWTXSSRMFVQH-UHFFFAOYSA-N
XLogP0.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate (CID 540084) is methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate is COC(=O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate?
The InChIKey is FTRWTXSSRMFVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-8(9(11)13-3)6(12-2)4-7(10)14-5/h4H,1-3H3.
What are the key properties of methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate?
methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate has a molecular weight of 198.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-methyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).