trimethyl ethene-1,1,2-tricarboxylate

C8H10O6 — CID 598618

IUPACtrimethyl ethene-1,1,2-tricarboxylate
SMILESCOC(=O)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H10O6/c1-12-6(9)4-5(7(10)13-2)8(11)14-3/h4H,1-3H3
InChIKeyQKUGMJHHSODNHU-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.57
Rot. Bonds3

About trimethyl ethene-1,1,2-tricarboxylate

trimethyl ethene-1,1,2-tricarboxylate (PubChem CID 598618) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is trimethyl ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl ethene-1,1,2-tricarboxylate
PubChem CID598618
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Nametrimethyl ethene-1,1,2-tricarboxylate
SMILESCOC(=O)C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H10O6/c1-12-6(9)4-5(7(10)13-2)8(11)14-3/h4H,1-3H3
InChIKeyQKUGMJHHSODNHU-UHFFFAOYSA-N
XLogP-0.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.57
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 ethene-1,1,2-tricarboxylate?
The IUPAC name of trimethyl ethene-1,1,2-tricarboxylate (CID 598618) is trimethyl ethene-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl ethene-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl ethene-1,1,2-tricarboxylate is COC(=O)C=C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl ethene-1,1,2-tricarboxylate?
The InChIKey is QKUGMJHHSODNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-12-6(9)4-5(7(10)13-2)8(11)14-3/h4H,1-3H3.
What are the key properties of trimethyl ethene-1,1,2-tricarboxylate?
trimethyl ethene-1,1,2-tricarboxylate has a molecular weight of 202.16 g/mol, XLogP of -0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 598618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).