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

C12H18O7 — CID 90129042

IUPACtrimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
SMILESCOC/C(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/b9-8-
InChIKeyZBAQXFPALFYIGO-HJWRWDBZSA-N
MW274.27 g/mol
LogP0.23
Rot. Bonds7

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

trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate (PubChem CID 90129042) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
PubChem CID90129042
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nametrimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
SMILESCOC/C(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/b9-8-
InChIKeyZBAQXFPALFYIGO-HJWRWDBZSA-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 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
1,2-dimethoxyethane;methyl 2-methoxyacetate
CID 159708370
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
dimethyl (2E)-2-methoxyiminopentanedioate
CID 5365354
4-methoxy-4-oxobutanoate
CID 6930703
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
methyl 3-(3-methoxy-3-oxopropyl)germylpropanoate
CID 173417413
methyl 3-[(3-methoxy-3-oxopropyl)-methylarsanyl]propanoate
CID 13124175
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132

Frequently Asked Questions

What is the IUPAC name of trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate (CID 90129042) is trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate is COC/C(C(=O)OC)=C(\CCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
The InChIKey is ZBAQXFPALFYIGO-HJWRWDBZSA-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/b9-8-.
What are the key properties of trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate?
trimethyl (Z)-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 (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 90129042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).