acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)

C59H102O39S2 — CID 160841470

IUPACacetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)
SMILESCC(=O)COC(C)=O.CC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OC.CCOC(=O)CC(C)=O.CCOC(=O)COC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.COCOC(C)=O.CSCOC(C)=O.CSCOC(C)=O
InChIInChI=1S/2C6H10O4.C6H10O3.3C5H8O4.2C5H8O3.2C4H8O3.2C4H8O2S/c1-3-10-6(8)4-5(7)9-2;1-3-9-6(8)4-10-5(2)7;1-3-9-6(8)4-5(2)7;1-4(6)9-3-5(7)8-2;2*1-4(6)8-3-9-5(2)7;2*1-4(6)3-8-5(2)7;2*1-4(5)7-3-6-2;2*1-4(5)6-3-7-2/h2*3-4H2,1-2H3;3-4H2,1-2H3;3*3H2,1-2H3;2*3H2,1-2H3;4*3H2,1-2H3
InChIKeySIBZYZWIXMYWOU-UHFFFAOYSA-N
MW1499.56 g/mol
LogP2.94
Rot. Bonds27

About acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)

acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) (PubChem CID 160841470) has the molecular formula C59H102O39S2 and a molecular weight of 1499.56 g/mol. Its IUPAC name is acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate).

Molecular Properties

Compound Nameacetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)
PubChem CID160841470
Molecular FormulaC59H102O39S2
Molecular Weight1499.56 g/mol
Exact Mass1498.54
IUPAC Nameacetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)
SMILESCC(=O)COC(C)=O.CC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OC.CCOC(=O)CC(C)=O.CCOC(=O)COC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.COCOC(C)=O.CSCOC(C)=O.CSCOC(C)=O
InChIInChI=1S/2C6H10O4.C6H10O3.3C5H8O4.2C5H8O3.2C4H8O3.2C4H8O2S/c1-3-10-6(8)4-5(7)9-2;1-3-9-6(8)4-10-5(2)7;1-3-9-6(8)4-5(2)7;1-4(6)9-3-5(7)8-2;2*1-4(6)8-3-9-5(2)7;2*1-4(6)3-8-5(2)7;2*1-4(5)7-3-6-2;2*1-4(5)6-3-7-2/h2*3-4H2,1-2H3;3-4H2,1-2H3;3*3H2,1-2H3;2*3H2,1-2H3;4*3H2,1-2H3
InChIKeySIBZYZWIXMYWOU-UHFFFAOYSA-N
XLogP2.94
TPSA516.77 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.56
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) with MolForge

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Related Compounds

acetyloxymethyl acetate;acetyloxymethyl propanoate;diethyl propanedioate;ethoxymethoxymethyl acetate;ethoxymethyl acetate;ethyl 2-acetyloxyacetate;ethylsulfanylmethyl acetate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;2-oxobutyl acetate;2-oxopropyl acetate
CID 162183543
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
methane;methoxymethyl 3-oxobutanoate
CID 158766940
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
silver ethyl 3-oxobutanoate
CID 158624543
bis(acetyloxymethyl) propanedioate
CID 59124845

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)?
The IUPAC name of acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) (CID 160841470) is acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate).
What is the SMILES notation for acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)?
The canonical SMILES for acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) is CC(=O)COC(C)=O.CC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OC.CCOC(=O)CC(C)=O.CCOC(=O)COC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.COCOC(C)=O.CSCOC(C)=O.CSCOC(C)=O.
What is the InChIKey of acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)?
The InChIKey is SIBZYZWIXMYWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.C6H10O3.3C5H8O4.2C5H8O3.2C4H8O3.2C4H8O2S/c1-3-10-6(8)4-5(7)9-2;1-3-9-6(8)4-10-5(2)7;1-3-9-6(8)4-5(2)7;1-4(6)9-3-5(7)8-2;2*1-4(6)8-3-9-5(2)7;2*1-4(6)3-8-5(2)7;2*1-4(5)7-3-6-2;2*1-4(5)6-3-7-2/h2*3-4H2,1-2H3;3-4H2,1-2H3;3*3H2,1-2H3;2*3H2,1-2H3;4*3H2,1-2H3.
What are the key properties of acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate)?
acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) has a molecular weight of 1499.56 g/mol, XLogP of 2.94, 27 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl acetate;ethyl 2-acetyloxyacetate;3-O-ethyl 1-O-methyl propanedioate;ethyl 3-oxobutanoate;methoxymethyl acetate;methyl 2-acetyloxyacetate;methylsulfanylmethyl acetate;bis(2-oxopropyl acetate) is sourced from PubChem (CID 160841470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).