3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one

C56H94O29 — CID 161456090

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one
SMILESCC1CC(=O)O1.CC1OC(=O)C(C)OC1=O.CCC(=O)OCC(=O)OC.COC(=O)C(C)=O.COC(C)CC(C)=O.COCCCCCC(C)=O.COCCOCCC(C)=O.O=C1CCCCCO1.O=C1CCOCCO1.O=C1COC(=O)CO1
InChIInChI=1S/C8H16O2.C7H14O3.C6H8O4.C6H10O4.C6H10O2.C6H12O2.C5H8O3.C4H4O4.C4H6O3.C4H6O2/c1-8(9)6-4-3-5-7-10-2;1-7(8)3-4-10-6-5-9-2;1-3-5(7)10-4(2)6(8)9-3;1-3-5(7)10-4-6(8)9-2;7-6-4-2-1-3-5-8-6;1-5(7)4-6(2)8-3;6-5-1-2-7-3-4-8-5;5-3-1-7-4(6)2-8-3;1-3(5)4(6)7-2;1-3-2-4(5)6-3/h3-7H2,1-2H3;3-6H2,1-2H3;3-4H,1-2H3;3-4H2,1-2H3;1-5H2;6H,4H2,1-3H3;1-4H2;1-2H2;1-2H3;3H,2H2,1H3
InChIKeyWBEBHXYOEGLOKJ-UHFFFAOYSA-N
MW1231.34 g/mol
LogP3.60
Rot. Bonds19

About 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one

3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one (PubChem CID 161456090) has the molecular formula C56H94O29 and a molecular weight of 1231.34 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one
PubChem CID161456090
Molecular FormulaC56H94O29
Molecular Weight1231.34 g/mol
Exact Mass1230.59
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one
SMILESCC1CC(=O)O1.CC1OC(=O)C(C)OC1=O.CCC(=O)OCC(=O)OC.COC(=O)C(C)=O.COC(C)CC(C)=O.COCCCCCC(C)=O.COCCOCCC(C)=O.O=C1CCCCCO1.O=C1CCOCCO1.O=C1COC(=O)CO1
InChIInChI=1S/C8H16O2.C7H14O3.C6H8O4.C6H10O4.C6H10O2.C6H12O2.C5H8O3.C4H4O4.C4H6O3.C4H6O2/c1-8(9)6-4-3-5-7-10-2;1-7(8)3-4-10-6-5-9-2;1-3-5(7)10-4(2)6(8)9-3;1-3-5(7)10-4-6(8)9-2;7-6-4-2-1-3-5-8-6;1-5(7)4-6(2)8-3;6-5-1-2-7-3-4-8-5;5-3-1-7-4(6)2-8-3;1-3(5)4(6)7-2;1-3-2-4(5)6-3/h3-7H2,1-2H3;3-6H2,1-2H3;3-4H,1-2H3;3-4H2,1-2H3;1-5H2;6H,4H2,1-3H3;1-4H2;1-2H2;1-2H3;3H,2H2,1H3
InChIKeyWBEBHXYOEGLOKJ-UHFFFAOYSA-N
XLogP3.60
TPSA377.43 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001231.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one (CID 161456090) is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one is CC1CC(=O)O1.CC1OC(=O)C(C)OC1=O.CCC(=O)OCC(=O)OC.COC(=O)C(C)=O.COC(C)CC(C)=O.COCCCCCC(C)=O.COCCOCCC(C)=O.O=C1CCCCCO1.O=C1CCOCCO1.O=C1COC(=O)CO1.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one?
The InChIKey is WBEBHXYOEGLOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C7H14O3.C6H8O4.C6H10O4.C6H10O2.C6H12O2.C5H8O3.C4H4O4.C4H6O3.C4H6O2/c1-8(9)6-4-3-5-7-10-2;1-7(8)3-4-10-6-5-9-2;1-3-5(7)10-4(2)6(8)9-3;1-3-5(7)10-4-6(8)9-2;7-6-4-2-1-3-5-8-6;1-5(7)4-6(2)8-3;6-5-1-2-7-3-4-8-5;5-3-1-7-4(6)2-8-3;1-3(5)4(6)7-2;1-3-2-4(5)6-3/h3-7H2,1-2H3;3-6H2,1-2H3;3-4H,1-2H3;3-4H2,1-2H3;1-5H2;6H,4H2,1-3H3;1-4H2;1-2H2;1-2H3;3H,2H2,1H3.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one?
3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one has a molecular weight of 1231.34 g/mol, XLogP of 3.60, 19 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one is sourced from PubChem (CID 161456090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).