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

C9H12O6 — CID 6376716

IUPACtrimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)/C=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
InChIKeyDZAIBGWGBBQGPZ-GQCTYLIASA-N
MW216.19 g/mol
LogP-0.18
Rot. Bonds4

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

trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 6376716) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID6376716
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Nametrimethyl (E)-prop-1-ene-1,2,3-tricarboxylate
SMILESCOC(=O)/C=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
InChIKeyDZAIBGWGBBQGPZ-GQCTYLIASA-N
XLogP-0.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.18
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

Dimethyl itaconate
CID 69240
Tributyl prop-1-ene-1,2,3-tricarboxylate
CID 94813
Tributyl aconitate
CID 5370335
Ethyl aconitate (mixed esters)
CID 20831806
Tributyl (1E)-1-propene-1,2,3-tricarboxylate
CID 6538445
Trimethyl aconitate
CID 5356860
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Aconitic acid, triallyl ester
CID 5354782
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
1-Propene-1,2,3-tricarboxylic acid, 1-ethyl ester, (1Z)-
CID 25088425
(2E)-2-(methoxycarbonylmethyl)but-2-enedioic acid
CID 5281932

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate (CID 6376716) is trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate is COC(=O)/C=C(\CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is DZAIBGWGBBQGPZ-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+.
What are the key properties of trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate?
trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 216.19 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 6376716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).