[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane

C26H68O11 — CID 158497271

IUPAC[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.COC(C)C(=O)OCC(=O)OCOC(=O)COC(=O)C(C)OC(C)=O
InChIInChI=1S/C14H20O11.12CH4/c1-8(20-4)13(18)21-5-11(16)23-7-24-12(17)6-22-14(19)9(2)25-10(3)15;;;;;;;;;;;;/h8-9H,5-7H2,1-4H3;12*1H4
InChIKeyHJLJBGWGJFZFBO-UHFFFAOYSA-N
MW556.82 g/mol
LogP6.74
Rot. Bonds10

About [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane

[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane (PubChem CID 158497271) has the molecular formula C26H68O11 and a molecular weight of 556.82 g/mol. Its IUPAC name is [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane.

Molecular Properties

Compound Name[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane
PubChem CID158497271
Molecular FormulaC26H68O11
Molecular Weight556.82 g/mol
Exact Mass556.48
IUPAC Name[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.COC(C)C(=O)OCC(=O)OCOC(=O)COC(=O)C(C)OC(C)=O
InChIInChI=1S/C14H20O11.12CH4/c1-8(20-4)13(18)21-5-11(16)23-7-24-12(17)6-22-14(19)9(2)25-10(3)15;;;;;;;;;;;;/h8-9H,5-7H2,1-4H3;12*1H4
InChIKeyHJLJBGWGJFZFBO-UHFFFAOYSA-N
XLogP6.74
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-[2-[2-oxo-2-(2-oxopropoxy)ethoxy]carbonyloxyethoxy]propan-2-yl] 2-methoxypropanoate
CID 176759680
[2-(ethoxymethoxy)-2-oxoethyl] 2-(2-oxopropanoyloxy)propanoate
CID 161302430
methyl (2S)-2-acetyloxy-2-(2-ethoxy-2-oxoethoxy)acetate
CID 101037713
[1-[2-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl] acetate
CID 59722273
3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
CID 162206805
propan-2-yl 2-methoxycarbonyloxyacetate
CID 139642714
1-propan-2-yloxyethyl 2-acetyloxypropanoate
CID 171574286
(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
[(2S)-3-oxobutan-2-yl] (2R)-2-methoxypropanoate;[(2R)-3-oxobutan-2-yl] (2S)-2-methoxypropanoate
CID 159152488
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane?
The IUPAC name of [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane (CID 158497271) is [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane.
What is the SMILES notation for [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane?
The canonical SMILES for [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.COC(C)C(=O)OCC(=O)OCOC(=O)COC(=O)C(C)OC(C)=O.
What is the InChIKey of [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane?
The InChIKey is HJLJBGWGJFZFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O11.12CH4/c1-8(20-4)13(18)21-5-11(16)23-7-24-12(17)6-22-14(19)9(2)25-10(3)15;;;;;;;;;;;;/h8-9H,5-7H2,1-4H3;12*1H4.
What are the key properties of [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane?
[2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane has a molecular weight of 556.82 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-acetyloxypropanoyloxy)acetyl]oxymethoxy]-2-oxoethyl] 2-methoxypropanoate;methane is sourced from PubChem (CID 158497271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).