triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate

C12H18O6 — CID 5462692

IUPACtriethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)/C=C(/CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyIDDWGDKSBYYEPL-CLFYSBASSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

About triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate

triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 5462692) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID5462692
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametriethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCOC(=O)/C=C(/CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-
InChIKeyIDDWGDKSBYYEPL-CLFYSBASSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
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 triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 5462692) is triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate is CCOC(=O)/C=C(/CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is IDDWGDKSBYYEPL-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-16-10(13)7-9(12(15)18-6-3)8-11(14)17-5-2/h7H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate?
triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 5462692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).