dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate

C18H26O14 — CID 88553476

IUPACdimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate
SMILESCOC(=O)CC(OC(C(=O)OC)C(OC(CC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O14/c1-25-11(19)7-9(15(21)27-3)31-13(17(23)29-5)14(18(24)30-6)32-10(16(22)28-4)8-12(20)26-2/h9-10,13-14H,7-8H2,1-6H3
InChIKeyUWNGZKVFBSWGSG-UHFFFAOYSA-N
MW466.39 g/mol
LogP-1.69
Rot. Bonds13

About dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate

dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate (PubChem CID 88553476) has the molecular formula C18H26O14 and a molecular weight of 466.39 g/mol. Its IUPAC name is dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate
PubChem CID88553476
Molecular FormulaC18H26O14
Molecular Weight466.39 g/mol
Exact Mass466.13
IUPAC Namedimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate
SMILESCOC(=O)CC(OC(C(=O)OC)C(OC(CC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O14/c1-25-11(19)7-9(15(21)27-3)31-13(17(23)29-5)14(18(24)30-6)32-10(16(22)28-4)8-12(20)26-2/h9-10,13-14H,7-8H2,1-6H3
InChIKeyUWNGZKVFBSWGSG-UHFFFAOYSA-N
XLogP-1.69
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R)-2-(1-ethoxyethoxy)butanedioate
CID 101043631
dimethyl (2R)-2-[(1S)-1-ethoxyethoxy]butanedioate
CID 129407052
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
dimethyl 2-propoxybutanedioate
CID 551334
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
dimethyl 2-phosphanylbutanedioate
CID 57266092
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate?
The IUPAC name of dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate (CID 88553476) is dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate.
What is the SMILES notation for dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate?
The canonical SMILES for dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate is COC(=O)CC(OC(C(=O)OC)C(OC(CC(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate?
The InChIKey is UWNGZKVFBSWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O14/c1-25-11(19)7-9(15(21)27-3)31-13(17(23)29-5)14(18(24)30-6)32-10(16(22)28-4)8-12(20)26-2/h9-10,13-14H,7-8H2,1-6H3.
What are the key properties of dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate?
dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate has a molecular weight of 466.39 g/mol, XLogP of -1.69, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate is sourced from PubChem (CID 88553476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).