trimethyl but-3-ene-1,2,3-tricarboxylate

C10H14O6 — CID 12543041

IUPACtrimethyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-6(9(12)15-3)7(10(13)16-4)5-8(11)14-2/h7H,1,5H2,2-4H3
InChIKeyWJXFIMPOKKGTME-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.07
Rot. Bonds5

About trimethyl but-3-ene-1,2,3-tricarboxylate

trimethyl but-3-ene-1,2,3-tricarboxylate (PubChem CID 12543041) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is trimethyl but-3-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl but-3-ene-1,2,3-tricarboxylate
PubChem CID12543041
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Nametrimethyl but-3-ene-1,2,3-tricarboxylate
SMILESC=C(C(=O)OC)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-6(9(12)15-3)7(10(13)16-4)5-8(11)14-2/h7H,1,5H2,2-4H3
InChIKeyWJXFIMPOKKGTME-UHFFFAOYSA-N
XLogP0.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 but-3-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl but-3-ene-1,2,3-tricarboxylate (CID 12543041) is trimethyl but-3-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl but-3-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl but-3-ene-1,2,3-tricarboxylate is C=C(C(=O)OC)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl but-3-ene-1,2,3-tricarboxylate?
The InChIKey is WJXFIMPOKKGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(9(12)15-3)7(10(13)16-4)5-8(11)14-2/h7H,1,5H2,2-4H3.
What are the key properties of trimethyl but-3-ene-1,2,3-tricarboxylate?
trimethyl but-3-ene-1,2,3-tricarboxylate has a molecular weight of 230.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl but-3-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 12543041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).