triethyl cyclopropane-1,2,3-tricarboxylate

C12H18O6 — CID 604010

IUPACtriethyl cyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-16-10(13)7-8(11(14)17-5-2)9(7)12(15)18-6-3/h7-9H,4-6H2,1-3H3
InChIKeyZWTRZSCYTXXULL-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.54
Rot. Bonds6

About triethyl cyclopropane-1,2,3-tricarboxylate

triethyl cyclopropane-1,2,3-tricarboxylate (PubChem CID 604010) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is triethyl cyclopropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl cyclopropane-1,2,3-tricarboxylate
PubChem CID604010
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametriethyl cyclopropane-1,2,3-tricarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-4-16-10(13)7-8(11(14)17-5-2)9(7)12(15)18-6-3/h7-9H,4-6H2,1-3H3
InChIKeyZWTRZSCYTXXULL-UHFFFAOYSA-N
XLogP0.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl cyclopropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl cyclopropane-1,2,3-tricarboxylate (CID 604010) is triethyl cyclopropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl cyclopropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl cyclopropane-1,2,3-tricarboxylate is CCOC(=O)C1C(C(=O)OCC)C1C(=O)OCC.
What is the InChIKey of triethyl cyclopropane-1,2,3-tricarboxylate?
The InChIKey is ZWTRZSCYTXXULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-16-10(13)7-8(11(14)17-5-2)9(7)12(15)18-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of triethyl cyclopropane-1,2,3-tricarboxylate?
triethyl cyclopropane-1,2,3-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl cyclopropane-1,2,3-tricarboxylate is sourced from PubChem (CID 604010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).