dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate

C17H24O12 — CID 142732840

IUPACdimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate
SMILESCOC(=O)CC(OC(=O)CCC(=O)OC(C)(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O12/c1-17(16(23)27-5,9-14(21)25-3)29-12(19)7-6-11(18)28-10(15(22)26-4)8-13(20)24-2/h10H,6-9H2,1-5H3
InChIKeyCUVWZXUMOWXICY-UHFFFAOYSA-N
MW420.37 g/mol
LogP-0.55
Rot. Bonds11

About dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate

dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate (PubChem CID 142732840) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate
PubChem CID142732840
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Namedimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate
SMILESCOC(=O)CC(OC(=O)CCC(=O)OC(C)(CC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O12/c1-17(16(23)27-5,9-14(21)25-3)29-12(19)7-6-11(18)28-10(15(22)26-4)8-13(20)24-2/h10H,6-9H2,1-5H3
InChIKeyCUVWZXUMOWXICY-UHFFFAOYSA-N
XLogP-0.55
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate with MolForge

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Related Compounds

dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 102115680
dimethyl 2,3-bis[(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy]butanedioate
CID 88553476
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
dimethyl (2R)-2-[2-(4-methoxyphenyl)acetyl]oxybutanedioate
CID 100930042
dimethyl 2-propoxybutanedioate
CID 551334
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate?
The IUPAC name of dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate (CID 142732840) is dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate.
What is the SMILES notation for dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate?
The canonical SMILES for dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate is COC(=O)CC(OC(=O)CCC(=O)OC(C)(CC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate?
The InChIKey is CUVWZXUMOWXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O12/c1-17(16(23)27-5,9-14(21)25-3)29-12(19)7-6-11(18)28-10(15(22)26-4)8-13(20)24-2/h10H,6-9H2,1-5H3.
What are the key properties of dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate?
dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate has a molecular weight of 420.37 g/mol, XLogP of -0.55, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(1,4-dimethoxy-1,4-dioxobutan-2-yl)oxy-4-oxobutanoyl]oxy-2-methylbutanedioate is sourced from PubChem (CID 142732840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).