trimethyl 2-chloroethene-1,1,2-tricarboxylate

C8H9ClO6 — CID 10799846

IUPACtrimethyl 2-chloroethene-1,1,2-tricarboxylate
SMILESCOC(=O)C(Cl)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H9ClO6/c1-13-6(10)4(7(11)14-2)5(9)8(12)15-3/h1-3H3
InChIKeyNXNDCGPPRLNHOH-UHFFFAOYSA-N
MW236.61 g/mol
LogP-0.00
Rot. Bonds3

About trimethyl 2-chloroethene-1,1,2-tricarboxylate

trimethyl 2-chloroethene-1,1,2-tricarboxylate (PubChem CID 10799846) has the molecular formula C8H9ClO6 and a molecular weight of 236.61 g/mol. Its IUPAC name is trimethyl 2-chloroethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-chloroethene-1,1,2-tricarboxylate
PubChem CID10799846
Molecular FormulaC8H9ClO6
Molecular Weight236.61 g/mol
Exact Mass236.01
IUPAC Nametrimethyl 2-chloroethene-1,1,2-tricarboxylate
SMILESCOC(=O)C(Cl)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H9ClO6/c1-13-6(10)4(7(11)14-2)5(9)8(12)15-3/h1-3H3
InChIKeyNXNDCGPPRLNHOH-UHFFFAOYSA-N
XLogP-0.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.61
LogP ≤ 5-0.00
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 2-chloroethene-1,1,2-tricarboxylate?
The IUPAC name of trimethyl 2-chloroethene-1,1,2-tricarboxylate (CID 10799846) is trimethyl 2-chloroethene-1,1,2-tricarboxylate.
What is the SMILES notation for trimethyl 2-chloroethene-1,1,2-tricarboxylate?
The canonical SMILES for trimethyl 2-chloroethene-1,1,2-tricarboxylate is COC(=O)C(Cl)=C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-chloroethene-1,1,2-tricarboxylate?
The InChIKey is NXNDCGPPRLNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO6/c1-13-6(10)4(7(11)14-2)5(9)8(12)15-3/h1-3H3.
What are the key properties of trimethyl 2-chloroethene-1,1,2-tricarboxylate?
trimethyl 2-chloroethene-1,1,2-tricarboxylate has a molecular weight of 236.61 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-chloroethene-1,1,2-tricarboxylate is sourced from PubChem (CID 10799846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).