bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate

C19H24O12 — CID 11004767

IUPACbis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C[C@H](OC(=O)C1=C(C(=O)O[C@@H](CC(=O)OC)C(=O)OC)C1(C)C)C(=O)OC
InChIInChI=1S/C19H24O12/c1-19(2)13(17(24)30-9(15(22)28-5)7-11(20)26-3)14(19)18(25)31-10(16(23)29-6)8-12(21)27-4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyLOTMMWAVXFZJLJ-UWVGGRQHSA-N
MW444.39 g/mol
LogP-0.38
Rot. Bonds10

About bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate

bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 11004767) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID11004767
Molecular FormulaC19H24O12
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Namebis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C[C@H](OC(=O)C1=C(C(=O)O[C@@H](CC(=O)OC)C(=O)OC)C1(C)C)C(=O)OC
InChIInChI=1S/C19H24O12/c1-19(2)13(17(24)30-9(15(22)28-5)7-11(20)26-3)14(19)18(25)31-10(16(23)29-6)8-12(21)27-4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyLOTMMWAVXFZJLJ-UWVGGRQHSA-N
XLogP-0.38
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893240
Bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11044776
Triethyl 2-acetyloxypent-3-ene-1,2,3-tricarboxylate
CID 174943830
bis[(2R)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893638
Bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10915984
bis[(2S)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10959217
2-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10967090
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
bis[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11090288
bis[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11825788
triethyl (4Z)-4-(2-methoxy-2-oxoethylidene)oxolane-2,3,3-tricarboxylate
CID 17753113
triethyl (4E)-4-(2-methoxy-2-oxoethylidene)oxolane-2,3,3-tricarboxylate
CID 17753513

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 11004767) is bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)C[C@H](OC(=O)C1=C(C(=O)O[C@@H](CC(=O)OC)C(=O)OC)C1(C)C)C(=O)OC.
What is the InChIKey of bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is LOTMMWAVXFZJLJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H24O12/c1-19(2)13(17(24)30-9(15(22)28-5)7-11(20)26-3)14(19)18(25)31-10(16(23)29-6)8-12(21)27-4/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 444.39 g/mol, XLogP of -0.38, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 11004767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).