4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate

C13H18O7 — CID 90935029

IUPAC4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H18O7/c1-13(2,3)12(17)20-11(16)7-8-19-10(15)6-5-9(14)18-4/h5-6H,7-8H2,1-4H3
InChIKeyZAFAVLIYAMXXEW-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.76
Rot. Bonds5

About 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate

4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate (PubChem CID 90935029) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
PubChem CID90935029
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC(=O)OC(=O)C(C)(C)C
InChIInChI=1S/C13H18O7/c1-13(2,3)12(17)20-11(16)7-8-19-10(15)6-5-9(14)18-4/h5-6H,7-8H2,1-4H3
InChIKeyZAFAVLIYAMXXEW-UHFFFAOYSA-N
XLogP0.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate (CID 90935029) is 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCC(=O)OC(=O)C(C)(C)C.
What is the InChIKey of 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate?
The InChIKey is ZAFAVLIYAMXXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-13(2,3)12(17)20-11(16)7-8-19-10(15)6-5-9(14)18-4/h5-6H,7-8H2,1-4H3.
What are the key properties of 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate?
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate has a molecular weight of 286.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 90935029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).