triethyl but-3-ene-1,1,1-tricarboxylate

C13H20O6 — CID 12882150

IUPACtriethyl but-3-ene-1,1,1-tricarboxylate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-9-13(10(14)17-6-2,11(15)18-7-3)12(16)19-8-4/h5H,1,6-9H2,2-4H3
InChIKeyNCTFXHGVNYNUNR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.24
Rot. Bonds8

About triethyl but-3-ene-1,1,1-tricarboxylate

triethyl but-3-ene-1,1,1-tricarboxylate (PubChem CID 12882150) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is triethyl but-3-ene-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl but-3-ene-1,1,1-tricarboxylate
PubChem CID12882150
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nametriethyl but-3-ene-1,1,1-tricarboxylate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-5-9-13(10(14)17-6-2,11(15)18-7-3)12(16)19-8-4/h5H,1,6-9H2,2-4H3
InChIKeyNCTFXHGVNYNUNR-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.24
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl but-3-ene-1,1,1-tricarboxylate?
The IUPAC name of triethyl but-3-ene-1,1,1-tricarboxylate (CID 12882150) is triethyl but-3-ene-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl but-3-ene-1,1,1-tricarboxylate?
The canonical SMILES for triethyl but-3-ene-1,1,1-tricarboxylate is C=CCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl but-3-ene-1,1,1-tricarboxylate?
The InChIKey is NCTFXHGVNYNUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-9-13(10(14)17-6-2,11(15)18-7-3)12(16)19-8-4/h5H,1,6-9H2,2-4H3.
What are the key properties of triethyl but-3-ene-1,1,1-tricarboxylate?
triethyl but-3-ene-1,1,1-tricarboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl but-3-ene-1,1,1-tricarboxylate is sourced from PubChem (CID 12882150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).