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

C14H20O6 — CID 10859024

IUPAC2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O6/c1-13(2,12(17)19-6)7-20-11(16)9-8(10(15)18-5)14(9,3)4/h7H2,1-6H3
InChIKeyDRFSUWSYYODADE-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds5

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

2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 10859024) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID10859024
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C14H20O6/c1-13(2,12(17)19-6)7-20-11(16)9-8(10(15)18-5)14(9,3)4/h7H2,1-6H3
InChIKeyDRFSUWSYYODADE-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate with MolForge

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Related Compounds

Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
1-Cyclopropene-1,2-dicarboxylic acid, 3,3-dimethyl-, dimethyl ester
CID 11816262
Bis(2,2,2-trifluoroethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 102305684
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-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
Bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11044776
1-O-methyl 2-O-prop-2-enyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11745884
Dipropyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11746732
Ditert-butyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 15189596
Diethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 86198726
trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 90129042
Trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 123141165

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 10859024) is 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is 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-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is DRFSUWSYYODADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(2,12(17)19-6)7-20-11(16)9-8(10(15)18-5)14(9,3)4/h7H2,1-6H3.
What are the key properties of 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate?
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 10859024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).