2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate

C11H13O4- — CID 25201173

IUPAC2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate
SMILESCC(C)CC(=O)Cc1cc([O-])cc(=O)o1
InChIInChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1
InChIKeyGACVANPZCDHOHT-UHFFFAOYSA-M
MW209.22 g/mol
LogP0.87
Rot. Bonds4

About 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate

2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate (PubChem CID 25201173) has the molecular formula C11H13O4- and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate.

Molecular Properties

Compound Name2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate
PubChem CID25201173
Molecular FormulaC11H13O4-
Molecular Weight209.22 g/mol
Exact Mass209.08
IUPAC Name2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate
SMILESCC(C)CC(=O)Cc1cc([O-])cc(=O)o1
InChIInChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1
InChIKeyGACVANPZCDHOHT-UHFFFAOYSA-M
XLogP0.87
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dihydro-3,6-dimethylbenzofuran-2(4H)-one
CID 3018936
(6R)-5,6-Dihydro-3,6-dimethyl-2(4H)-benzofuranone
CID 71587277
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
5-Butanoyl-4-methoxy-6-methylpyran-2-one
CID 71524172
Ascosalipyrone
CID 54687513
Phomapyrone B
CID 54676992
4-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-2-one
CID 54706338
6-Pentyl-3-propan-2-ylpyran-2-one
CID 23588968
4-Hydroxy-6-(2-oxopentyl)-pyran-2-one
CID 54686807
4-Hydroxy-6-(4-methyl-2-oxopentyl)-2H-pyran-2-one
CID 54740332
2,2-Dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
CID 71533903
(5-Oxo-6-propan-2-ylidenecyclohexen-1-yl) acetate
CID 121222272

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate?
The IUPAC name of 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate (CID 25201173) is 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate.
What is the SMILES notation for 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate?
The canonical SMILES for 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate is CC(C)CC(=O)Cc1cc([O-])cc(=O)o1.
What is the InChIKey of 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate?
The InChIKey is GACVANPZCDHOHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O4/c1-7(2)3-8(12)4-10-5-9(13)6-11(14)15-10/h5-7,13H,3-4H2,1-2H3/p-1.
What are the key properties of 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate?
2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate has a molecular weight of 209.22 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxopentyl)-6-oxopyran-4-olate is sourced from PubChem (CID 25201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).