methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate

C11H14O4 — CID 53355306

IUPACmethyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate
SMILESCOC(=O)c1ccc(CC(C)C)oc1=O
InChIInChI=1S/C11H14O4/c1-7(2)6-8-4-5-9(10(12)14-3)11(13)15-8/h4-5,7H,6H2,1-3H3
InChIKeyGLHDQBLETXSFNA-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.62
Rot. Bonds3

About methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate

methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate (PubChem CID 53355306) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate
PubChem CID53355306
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate
SMILESCOC(=O)c1ccc(CC(C)C)oc1=O
InChIInChI=1S/C11H14O4/c1-7(2)6-8-4-5-9(10(12)14-3)11(13)15-8/h4-5,7H,6H2,1-3H3
InChIKeyGLHDQBLETXSFNA-UHFFFAOYSA-N
XLogP1.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrenocine A
CID 6312351
4-Methyl-6-isobutyl-2-pyranone
CID 6429146
4-deoxyphomapyrone C
CID 132521548
4-deoxy-11-methylphomapyrone C
CID 134148121
methyl (E)-3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
CID 21762755
4H,5H-Pyrano(4,3-b)pyran-4,5-dione, 2,7-dimethyl-
CID 214454
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Citreo-g-pyrone
CID 10727819
4-Methoxy-3-methyl-6-(4-methyl-5-oxohex-2-en-2-yl)pyran-2-one
CID 73804516
Methyl 3-(5-methyl-6-oxopyran-2-yl)but-2-enoate
CID 73831863
3-(2,6-Dimethyl-4-oxopyran-3-yl)-3-methoxyprop-2-enoic acid
CID 85247615
4-deoxy-11-hydroxyphomapyrone C
CID 156581295

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate?
The IUPAC name of methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate (CID 53355306) is methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate.
What is the SMILES notation for methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate?
The canonical SMILES for methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate is COC(=O)c1ccc(CC(C)C)oc1=O.
What is the InChIKey of methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate?
The InChIKey is GLHDQBLETXSFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(2)6-8-4-5-9(10(12)14-3)11(13)15-8/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate?
methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methylpropyl)-2-oxopyran-3-carboxylate is sourced from PubChem (CID 53355306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).