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

C13H16O6 — CID 59877735

IUPAC3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione
SMILESCC1C(=O)OC(=O)CC1CC1(C)CC(=O)OC(=O)C1
InChIInChI=1S/C13H16O6/c1-7-8(3-9(14)19-12(7)17)4-13(2)5-10(15)18-11(16)6-13/h7-8H,3-6H2,1-2H3
InChIKeyXVDYHWCUXHGOJU-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.97
Rot. Bonds2

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

3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione (PubChem CID 59877735) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione
PubChem CID59877735
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione
SMILESCC1C(=O)OC(=O)CC1CC1(C)CC(=O)OC(=O)C1
InChIInChI=1S/C13H16O6/c1-7-8(3-9(14)19-12(7)17)4-13(2)5-10(15)18-11(16)6-13/h7-8H,3-6H2,1-2H3
InChIKeyXVDYHWCUXHGOJU-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3,4-dimethyloxolane-2,5-dione;3-ethyl-3-methyloxolane-2,5-dione
CID 158754537
5-methyl-4a,5,9,9a-tetrahydro-4H-pyrano[3,4-d]oxepine-1,3,6,8-tetrone
CID 146186634
3-tert-butyloxolane-2,5-dione
CID 10820811
3-[7-(2,5-dioxooxolan-3-yl)heptyl]oxolane-2,5-dione
CID 59893092
3-[[(3S)-2,5-dioxooxolan-3-yl]methyl]oxolane-2,5-dione
CID 148818763
3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxolane-2,5-dione
CID 134225162
5-methyl-4-(silylmethyl)oxolan-2-one
CID 174039472
3-methyl-3-propyloxolane-2,5-dione
CID 43134896
3-dotriacontyloxolane-2,5-dione
CID 14694279
3-tetratetracontyloxolane-2,5-dione
CID 14694291
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
(3R)-3-hexyloxolane-2,5-dione
CID 3084893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione?
The IUPAC name of 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione (CID 59877735) is 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione.
What is the SMILES notation for 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione?
The canonical SMILES for 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione is CC1C(=O)OC(=O)CC1CC1(C)CC(=O)OC(=O)C1.
What is the InChIKey of 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione?
The InChIKey is XVDYHWCUXHGOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-8(3-9(14)19-12(7)17)4-13(2)5-10(15)18-11(16)6-13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione?
3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione has a molecular weight of 268.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-2,6-dioxooxan-4-yl)methyl]oxane-2,6-dione is sourced from PubChem (CID 59877735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).