trimethyl prop-1-ene-1,1,3-tricarboxylate

C9H12O6 — CID 6429511

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

About trimethyl prop-1-ene-1,1,3-tricarboxylate

trimethyl prop-1-ene-1,1,3-tricarboxylate (PubChem CID 6429511) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is trimethyl prop-1-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl prop-1-ene-1,1,3-tricarboxylate
PubChem CID6429511
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Nametrimethyl prop-1-ene-1,1,3-tricarboxylate
SMILESCOC(=O)CC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h4H,5H2,1-3H3
InChIKeyGNFDSUXUHQEDHK-UHFFFAOYSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl prop-1-ene-1,1,3-tricarboxylate?
The IUPAC name of trimethyl prop-1-ene-1,1,3-tricarboxylate (CID 6429511) is trimethyl prop-1-ene-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl prop-1-ene-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl prop-1-ene-1,1,3-tricarboxylate is COC(=O)CC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl prop-1-ene-1,1,3-tricarboxylate?
The InChIKey is GNFDSUXUHQEDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-13-7(10)5-4-6(8(11)14-2)9(12)15-3/h4H,5H2,1-3H3.
What are the key properties of trimethyl prop-1-ene-1,1,3-tricarboxylate?
trimethyl prop-1-ene-1,1,3-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 prop-1-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 6429511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).