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

C12H18O6 — CID 6504629

IUPACtriethyl (E)-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-VQHVLOKHSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds7

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

triethyl (E)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 6504629) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is triethyl (E)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (E)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID6504629
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametriethyl (E)-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-VQHVLOKHSA-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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Related Compounds

Hexenyl tiglate, (3Z)-
CID 15461361
Dibutyl itaconate
CID 75080
Ethyl itaconate
CID 75481
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
Tributyl aconitate
CID 5370335
Ethyl aconitate (mixed esters)
CID 20831806
trans-Aconitic Acid Trimethyl Ester
CID 6376716
Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CID 6538445
Trimethyl aconitate
CID 5356860
Aconitic acid, triallyl ester
CID 5354782
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067

Frequently Asked Questions

What is the IUPAC name of triethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of triethyl (E)-prop-1-ene-1,2,3-tricarboxylate (CID 6504629) is triethyl (E)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for triethyl (E)-prop-1-ene-1,2,3-tricarboxylate is CCOC(=O)/C=C(\CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is IDDWGDKSBYYEPL-VQHVLOKHSA-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 (E)-prop-1-ene-1,2,3-tricarboxylate?
triethyl (E)-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 (E)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 6504629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).