trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate

C12H18O7 — CID 123141165

IUPACtrimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
SMILESCOCC(C(=O)OC)=C(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O7/c1-16-7-9(12(15)19-4)8(11(14)18-3)5-6-10(13)17-2/h5-7H2,1-4H3
InChIKeyZBAQXFPALFYIGO-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.23
Rot. Bonds7

About trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate

trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate (PubChem CID 123141165) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
PubChem CID123141165
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametrimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
SMILESCOCC(C(=O)OC)=C(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O7/c1-16-7-9(12(15)19-4)8(11(14)18-3)5-6-10(13)17-2/h5-7H2,1-4H3
InChIKeyZBAQXFPALFYIGO-UHFFFAOYSA-N
XLogP0.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 90674385
Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester
CID 10932148
Mls000737884
CID 222209
Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
2-Methoxyethyl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate
CID 59815898
2,6-Diethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911681
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
3-(4-Methyl-2,5-dioxofuran-3-yl)propyl acetate
CID 134859707
Dimethyl 5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304410
3,6-Epoxycyclohexa-1,4-diene-1,2,4,5-tetracarboxylic acid, tetraethyl ester
CID 587480
Qyckzjkfknzxgv-uhfffaoysa-
CID 23271775

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate (CID 123141165) is trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate is COCC(C(=O)OC)=C(CCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The InChIKey is ZBAQXFPALFYIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-16-7-9(12(15)19-4)8(11(14)18-3)5-6-10(13)17-2/h5-7H2,1-4H3.
What are the key properties of trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate has a molecular weight of 274.27 g/mol, XLogP of 0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 123141165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).