trimethyl (E)-but-3-ene-1,1,4-tricarboxylate

C10H14O6 — CID 13156618

IUPACtrimethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-14-8(11)6-4-5-7(9(12)15-2)10(13)16-3/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyGHPWJLITOBLCPR-GQCTYLIASA-N
MW230.22 g/mol
LogP0.07
Rot. Bonds5

About trimethyl (E)-but-3-ene-1,1,4-tricarboxylate

trimethyl (E)-but-3-ene-1,1,4-tricarboxylate (PubChem CID 13156618) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is trimethyl (E)-but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-but-3-ene-1,1,4-tricarboxylate
PubChem CID13156618
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Nametrimethyl (E)-but-3-ene-1,1,4-tricarboxylate
SMILESCOC(=O)/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H14O6/c1-14-8(11)6-4-5-7(9(12)15-2)10(13)16-3/h4,6-7H,5H2,1-3H3/b6-4+
InChIKeyGHPWJLITOBLCPR-GQCTYLIASA-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': '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 trimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of trimethyl (E)-but-3-ene-1,1,4-tricarboxylate (CID 13156618) is trimethyl (E)-but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl (E)-but-3-ene-1,1,4-tricarboxylate is COC(=O)/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
The InChIKey is GHPWJLITOBLCPR-GQCTYLIASA-N. The full InChI is InChI=1S/C10H14O6/c1-14-8(11)6-4-5-7(9(12)15-2)10(13)16-3/h4,6-7H,5H2,1-3H3/b6-4+.
What are the key properties of trimethyl (E)-but-3-ene-1,1,4-tricarboxylate?
trimethyl (E)-but-3-ene-1,1,4-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 (E)-but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 13156618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).