triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate

C14H20O6 — CID 91114900

IUPACtriethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)C1C
InChIInChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3
InChIKeyITYUXNKPUZQQSY-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds6

About triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate

triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate (PubChem CID 91114900) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
PubChem CID91114900
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametriethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)C1C
InChIInChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3
InChIKeyITYUXNKPUZQQSY-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
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'}

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Frequently Asked Questions

What is the IUPAC name of triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The IUPAC name of triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate (CID 91114900) is triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The canonical SMILES for triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate is CCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)C1C.
What is the InChIKey of triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The InChIKey is ITYUXNKPUZQQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 91114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).