2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

C16H22O8 — CID 10893240

IUPAC2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C16H22O8/c1-15(2,14(20)22-6)8-24-13(19)11-10(16(11,3)4)12(18)23-7-9(17)21-5/h7-8H2,1-6H3
InChIKeyJFCHPXNWWSREHW-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.78
Rot. Bonds7

About 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 10893240) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID10893240
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C16H22O8/c1-15(2,14(20)22-6)8-24-13(19)11-10(16(11,3)4)12(18)23-7-9(17)21-5/h7-8H2,1-6H3
InChIKeyJFCHPXNWWSREHW-UHFFFAOYSA-N
XLogP0.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl 5,6-dimethyl 4,4-dimethyl-2-oxo-3,4-dihydro-2h-pyran-3,5,6-tricarboxylate
CID 162787794
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
Bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11044776
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10859024
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
2-O-(2-methoxyethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10998750
bis[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11004767
bis[(2S)-1-methoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11012872
2-O-(2-methoxy-2-oxoethyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11021066

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 10893240) is 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C.
What is the InChIKey of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is JFCHPXNWWSREHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-15(2,14(20)22-6)8-24-13(19)11-10(16(11,3)4)12(18)23-7-9(17)21-5/h7-8H2,1-6H3.
What are the key properties of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 10893240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).