1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate

C10H14O6 — CID 12574374

IUPAC1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-4-15-9(12)7(6-8(11)14-3)10(13)16-5-2/h6H,4-5H2,1-3H3
InChIKeyBMEOBTJNUOACJW-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.21
Rot. Bonds5

About 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate

1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate (PubChem CID 12574374) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
PubChem CID12574374
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
SMILESCCOC(=O)C(=CC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H14O6/c1-4-15-9(12)7(6-8(11)14-3)10(13)16-5-2/h6H,4-5H2,1-3H3
InChIKeyBMEOBTJNUOACJW-UHFFFAOYSA-N
XLogP0.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.21
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 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate (CID 12574374) is 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate is CCOC(=O)C(=CC(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate?
The InChIKey is BMEOBTJNUOACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-15-9(12)7(6-8(11)14-3)10(13)16-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate?
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate has a molecular weight of 230.22 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 12574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).