tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate

C18H27O11P — CID 14003139

IUPACtetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
SMILESCCOC1(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=P1(OCC)OCC
InChIInChI=1S/C18H27O11P/c1-8-27-18(17(22)26-7)12(15(20)24-5)11(14(19)23-4)13(16(21)25-6)30(18,28-9-2)29-10-3/h8-10H2,1-7H3
InChIKeyNVVJVXOLYYFVMT-UHFFFAOYSA-N
MW450.38 g/mol
LogP0.81
Rot. Bonds10

About tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate

tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate (PubChem CID 14003139) has the molecular formula C18H27O11P and a molecular weight of 450.38 g/mol. Its IUPAC name is tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
PubChem CID14003139
Molecular FormulaC18H27O11P
Molecular Weight450.38 g/mol
Exact Mass450.13
IUPAC Nametetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate
SMILESCCOC1(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=P1(OCC)OCC
InChIInChI=1S/C18H27O11P/c1-8-27-18(17(22)26-7)12(15(20)24-5)11(14(19)23-4)13(16(21)25-6)30(18,28-9-2)29-10-3/h8-10H2,1-7H3
InChIKeyNVVJVXOLYYFVMT-UHFFFAOYSA-N
XLogP0.81
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 50.81
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'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The IUPAC name of tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate (CID 14003139) is tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate is CCOC1(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=P1(OCC)OCC.
What is the InChIKey of tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
The InChIKey is NVVJVXOLYYFVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27O11P/c1-8-27-18(17(22)26-7)12(15(20)24-5)11(14(19)23-4)13(16(21)25-6)30(18,28-9-2)29-10-3/h8-10H2,1-7H3.
What are the key properties of tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate?
tetramethyl 1,1,2-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate has a molecular weight of 450.38 g/mol, XLogP of 0.81, 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-triethoxy-1lambda5-phosphacyclopenta-3,5-diene-2,3,4,5-tetracarboxylate is sourced from PubChem (CID 14003139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).