6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione

C13H16O6 — CID 3048011

IUPAC6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione
SMILESCC1CC(=O)C(CC2C(=O)CC(C)OC2=O)C(=O)O1
InChIInChI=1S/C13H16O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h6-9H,3-5H2,1-2H3
InChIKeyGGLDCZBRUGAUIT-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.42
Rot. Bonds2

About 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione

6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione (PubChem CID 3048011) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione
PubChem CID3048011
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione
SMILESCC1CC(=O)C(CC2C(=O)CC(C)OC2=O)C(=O)O1
InChIInChI=1S/C13H16O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h6-9H,3-5H2,1-2H3
InChIKeyGGLDCZBRUGAUIT-UHFFFAOYSA-N
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione (CID 3048011) is 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione is CC1CC(=O)C(CC2C(=O)CC(C)OC2=O)C(=O)O1.
What is the InChIKey of 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione?
The InChIKey is GGLDCZBRUGAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h6-9H,3-5H2,1-2H3.
What are the key properties of 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione?
6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione has a molecular weight of 268.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(6-methyl-2,4-dioxooxan-3-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 3048011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).