3-[(2-oxopyran-3-yl)methyl]pyran-2-one

C11H8O4 — CID 118163187

IUPAC3-[(2-oxopyran-3-yl)methyl]pyran-2-one
SMILESO=c1occcc1Cc1cccoc1=O
InChIInChI=1S/C11H8O4/c12-10-8(3-1-5-14-10)7-9-4-2-6-15-11(9)13/h1-6H,7H2
InChIKeyQTMIZMNLDGOAAP-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.18
Rot. Bonds2

About 3-[(2-oxopyran-3-yl)methyl]pyran-2-one

3-[(2-oxopyran-3-yl)methyl]pyran-2-one (PubChem CID 118163187) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-[(2-oxopyran-3-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name3-[(2-oxopyran-3-yl)methyl]pyran-2-one
PubChem CID118163187
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3-[(2-oxopyran-3-yl)methyl]pyran-2-one
SMILESO=c1occcc1Cc1cccoc1=O
InChIInChI=1S/C11H8O4/c12-10-8(3-1-5-14-10)7-9-4-2-6-15-11(9)13/h1-6H,7H2
InChIKeyQTMIZMNLDGOAAP-UHFFFAOYSA-N
XLogP1.18
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxopyran-3-yl)methyl]pyran-2-one?
The IUPAC name of 3-[(2-oxopyran-3-yl)methyl]pyran-2-one (CID 118163187) is 3-[(2-oxopyran-3-yl)methyl]pyran-2-one.
What is the SMILES notation for 3-[(2-oxopyran-3-yl)methyl]pyran-2-one?
The canonical SMILES for 3-[(2-oxopyran-3-yl)methyl]pyran-2-one is O=c1occcc1Cc1cccoc1=O.
What is the InChIKey of 3-[(2-oxopyran-3-yl)methyl]pyran-2-one?
The InChIKey is QTMIZMNLDGOAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c12-10-8(3-1-5-14-10)7-9-4-2-6-15-11(9)13/h1-6H,7H2.
What are the key properties of 3-[(2-oxopyran-3-yl)methyl]pyran-2-one?
3-[(2-oxopyran-3-yl)methyl]pyran-2-one has a molecular weight of 204.18 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxopyran-3-yl)methyl]pyran-2-one is sourced from PubChem (CID 118163187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).