tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate

C21H33O11P — CID 14003138

IUPACtetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC(C)C)(C(=O)OC)P(OC(C)C)(OC(C)C)=C1C(=O)OC
InChIInChI=1S/C21H33O11P/c1-11(2)30-21(20(25)29-10)15(18(23)27-8)14(17(22)26-7)16(19(24)28-9)33(21,31-12(3)4)32-13(5)6/h11-13H,1-10H3
InChIKeyZHFBGIFYBQAYCP-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.98
Rot. Bonds10

About tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate

tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate (PubChem CID 14003138) has the molecular formula C21H33O11P and a molecular weight of 492.46 g/mol. Its IUPAC name is tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
PubChem CID14003138
Molecular FormulaC21H33O11P
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Nametetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(OC(C)C)(C(=O)OC)P(OC(C)C)(OC(C)C)=C1C(=O)OC
InChIInChI=1S/C21H33O11P/c1-11(2)30-21(20(25)29-10)15(18(23)27-8)14(17(22)26-7)16(19(24)28-9)33(21,31-12(3)4)32-13(5)6/h11-13H,1-10H3
InChIKeyZHFBGIFYBQAYCP-UHFFFAOYSA-N
XLogP1.98
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The IUPAC name of tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate (CID 14003138) is tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(OC(C)C)(C(=O)OC)P(OC(C)C)(OC(C)C)=C1C(=O)OC.
What is the InChIKey of tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The InChIKey is ZHFBGIFYBQAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O11P/c1-11(2)30-21(20(25)29-10)15(18(23)27-8)14(17(22)26-7)16(19(24)28-9)33(21,31-12(3)4)32-13(5)6/h11-13H,1-10H3.
What are the key properties of tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate has a molecular weight of 492.46 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,1,2-tri(propan-2-yloxy)-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate is sourced from PubChem (CID 14003138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).