trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate

C12H18O9 — CID 87385833

IUPACtrimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)OC(CC(=O)OC)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O9/c1-5-20-11(16)21-12(10(15)19-4,6-8(13)17-2)7-9(14)18-3/h5-7H2,1-4H3
InChIKeyNDOCSHFUKWLNED-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.20
Rot. Bonds7

About trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate

trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate (PubChem CID 87385833) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate
PubChem CID87385833
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Nametrimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)OC(CC(=O)OC)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O9/c1-5-20-11(16)21-12(10(15)19-4,6-8(13)17-2)7-9(14)18-3/h5-7H2,1-4H3
InChIKeyNDOCSHFUKWLNED-UHFFFAOYSA-N
XLogP0.20
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate (CID 87385833) is trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate is CCOC(=O)OC(CC(=O)OC)(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate?
The InChIKey is NDOCSHFUKWLNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O9/c1-5-20-11(16)21-12(10(15)19-4,6-8(13)17-2)7-9(14)18-3/h5-7H2,1-4H3.
What are the key properties of trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate?
trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate has a molecular weight of 306.27 g/mol, XLogP of 0.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87385833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).