trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate

C11H16O7 — CID 10015451

IUPACtrimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCOC(=O)C[C@@H](O)/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C11H16O7/c1-6(10(14)17-3)9(11(15)18-4)7(12)5-8(13)16-2/h7,12H,5H2,1-4H3/b9-6-/t7-/m1/s1
InChIKeyZOGCQMNUKAVHCT-WRDFDADTSA-N
MW260.24 g/mol
LogP-0.43
Rot. Bonds5

About trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate

trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate (PubChem CID 10015451) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate
PubChem CID10015451
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Nametrimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCOC(=O)C[C@@H](O)/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C11H16O7/c1-6(10(14)17-3)9(11(15)18-4)7(12)5-8(13)16-2/h7,12H,5H2,1-4H3/b9-6-/t7-/m1/s1
InChIKeyZOGCQMNUKAVHCT-WRDFDADTSA-N
XLogP-0.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate (CID 10015451) is trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate is COC(=O)C[C@@H](O)/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The InChIKey is ZOGCQMNUKAVHCT-WRDFDADTSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(10(14)17-3)9(11(15)18-4)7(12)5-8(13)16-2/h7,12H,5H2,1-4H3/b9-6-/t7-/m1/s1.
What are the key properties of trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate has a molecular weight of 260.24 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (Z,3R)-3-hydroxy-1-methylbut-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 10015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).