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

C64H114O40S2 — CID 162183543

IUPACacetyloxymethyl 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
SMILESCC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CCC(=O)COC(C)=O.CCC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OCC.CCOC(=O)COC(C)=O.CCOCOC(C)=O.CCOCOCOC(C)=O.CCSCOC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.CSCOC(C)=O
InChIInChI=1S/C7H12O4.C6H12O4.2C6H10O4.C6H10O3.2C5H8O4.C5H8O3.C5H10O3.C5H10O2S.C4H8O3.C4H8O2S/c1-3-10-6(8)5-7(9)11-4-2;1-3-8-4-9-5-10-6(2)7;1-3-9-6(8)4-10-5(2)7;1-3-6(8)10-4-9-5(2)7;1-3-6(8)4-9-5(2)7;1-4(6)9-3-5(7)8-2;1-4(6)8-3-9-5(2)7;1-4(6)3-8-5(2)7;1-3-7-4-8-5(2)6;1-3-8-4-7-5(2)6;1-4(5)7-3-6-2;1-4(5)6-3-7-2/h3-5H2,1-2H3;3-5H2,1-2H3;2*3-4H2,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;2*3H2,1-2H3
InChIKeyZPJAGCWYXMMEHD-UHFFFAOYSA-N
MW1587.71 g/mol
LogP4.88
Rot. Bonds34

About 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

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 (PubChem CID 162183543) has the molecular formula C64H114O40S2 and a molecular weight of 1587.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetyloxymethyl 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
PubChem CID162183543
Molecular FormulaC64H114O40S2
Molecular Weight1587.71 g/mol
Exact Mass1586.63
IUPAC Nameacetyloxymethyl 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
SMILESCC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CCC(=O)COC(C)=O.CCC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OCC.CCOC(=O)COC(C)=O.CCOCOC(C)=O.CCOCOCOC(C)=O.CCSCOC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.CSCOC(C)=O
InChIInChI=1S/C7H12O4.C6H12O4.2C6H10O4.C6H10O3.2C5H8O4.C5H8O3.C5H10O3.C5H10O2S.C4H8O3.C4H8O2S/c1-3-10-6(8)5-7(9)11-4-2;1-3-8-4-9-5-10-6(2)7;1-3-9-6(8)4-10-5(2)7;1-3-6(8)10-4-9-5(2)7;1-3-6(8)4-9-5(2)7;1-4(6)9-3-5(7)8-2;1-4(6)8-3-9-5(2)7;1-4(6)3-8-5(2)7;1-3-7-4-8-5(2)6;1-3-8-4-7-5(2)6;1-4(5)7-3-6-2;1-4(5)6-3-7-2/h3-5H2,1-2H3;3-5H2,1-2H3;2*3-4H2,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;2*3H2,1-2H3
InChIKeyZPJAGCWYXMMEHD-UHFFFAOYSA-N
XLogP4.88
TPSA518.16 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds34
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001587.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)COC(C)=O.CC(=O)OCOC(C)=O.CCC(=O)COC(C)=O.CCC(=O)OCOC(C)=O.CCOC(=O)CC(=O)OCC.CCOC(=O)COC(C)=O.CCOCOC(C)=O.CCOCOCOC(C)=O.CCSCOC(C)=O.COC(=O)COC(C)=O.COCOC(C)=O.CSCOC(C)=O.
What is the InChIKey of 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?
The InChIKey is ZPJAGCWYXMMEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H12O4.2C6H10O4.C6H10O3.2C5H8O4.C5H8O3.C5H10O3.C5H10O2S.C4H8O3.C4H8O2S/c1-3-10-6(8)5-7(9)11-4-2;1-3-8-4-9-5-10-6(2)7;1-3-9-6(8)4-10-5(2)7;1-3-6(8)10-4-9-5(2)7;1-3-6(8)4-9-5(2)7;1-4(6)9-3-5(7)8-2;1-4(6)8-3-9-5(2)7;1-4(6)3-8-5(2)7;1-3-7-4-8-5(2)6;1-3-8-4-7-5(2)6;1-4(5)7-3-6-2;1-4(5)6-3-7-2/h3-5H2,1-2H3;3-5H2,1-2H3;2*3-4H2,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3;2*3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1587.71 g/mol, XLogP of 4.88, 34 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162183543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).