3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate

C23H42O12 — CID 163618051

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate
SMILESC.C.CC(=O)C(C)OC(=O)C(C)O.CC1OC(=O)C(C)OC1=O.CCC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C8H14O4.C7H12O4.C6H8O4.2CH4/c1-4-7(10)6(3)12-8(11)5(2)9;1-4(8)6(3)11-7(10)5(2)9;1-3-5(7)10-4(2)6(8)9-3;;/h5-6,9H,4H2,1-3H3;5-6,9H,1-3H3;3-4H,1-2H3;2*1H4
InChIKeyHLRFEBUHIOFRSM-UHFFFAOYSA-N
MW510.58 g/mol
LogP1.30
Rot. Bonds7

About 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate

3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate (PubChem CID 163618051) has the molecular formula C23H42O12 and a molecular weight of 510.58 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate
PubChem CID163618051
Molecular FormulaC23H42O12
Molecular Weight510.58 g/mol
Exact Mass510.27
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate
SMILESC.C.CC(=O)C(C)OC(=O)C(C)O.CC1OC(=O)C(C)OC1=O.CCC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C8H14O4.C7H12O4.C6H8O4.2CH4/c1-4-7(10)6(3)12-8(11)5(2)9;1-4(8)6(3)11-7(10)5(2)9;1-3-5(7)10-4(2)6(8)9-3;;/h5-6,9H,4H2,1-3H3;5-6,9H,1-3H3;3-4H,1-2H3;2*1H4
InChIKeyHLRFEBUHIOFRSM-UHFFFAOYSA-N
XLogP1.30
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(2R)-1-[(2R)-1-[(2S)-1-[(2S)-1-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 139239328
3,6-Dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol
CID 155926845
PPG (C3n-6H6n-12On), n=10
CID 145865715
PPG (C3n-6H6n-12On), n=8
CID 145865720
PPG (C3n-6H6n-12On), n=11
CID 145865725
HO-[LA]8-H (Linear)
CID 177842901
(2-Methoxy-2-oxoethyl) 2-hydroxypropanoate;3-methyl-1,4-dioxane-2,5-dione
CID 19788815
[1-Oxo-1-[2-oxo-2-[2-oxo-2-(1-propan-2-yloxypropan-2-yloxy)ethoxy]ethoxy]propan-2-yl] 2-hydroxypropanoate
CID 21044768
[1-Oxo-1-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate
CID 22095027
2-Oxopentan-3-yl 2-hydroxybutanoate
CID 22889131
2-[2-[3-(2-Hydroxypropanoyloxy)-2-oxobutoxy]acetyl]oxyacetic acid
CID 54089433
3-[4-Hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate
CID 57150407

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate (CID 163618051) is 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate is C.C.CC(=O)C(C)OC(=O)C(C)O.CC1OC(=O)C(C)OC1=O.CCC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate?
The InChIKey is HLRFEBUHIOFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.C7H12O4.C6H8O4.2CH4/c1-4-7(10)6(3)12-8(11)5(2)9;1-4(8)6(3)11-7(10)5(2)9;1-3-5(7)10-4(2)6(8)9-3;;/h5-6,9H,4H2,1-3H3;5-6,9H,1-3H3;3-4H,1-2H3;2*1H4.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate?
3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate has a molecular weight of 510.58 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate is sourced from PubChem (CID 163618051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).