5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate

C30H33O5P — CID 11005654

IUPAC5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
SMILESCCOC(=O)C(C)C(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O5P/c1-6-34-28(32)22(2)26(31)27(29(33)35-30(3,4)5)36(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22H,6H2,1-5H3
InChIKeyBVLQOHBRIWSRBS-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.26
Rot. Bonds8

About 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate

5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate (PubChem CID 11005654) has the molecular formula C30H33O5P and a molecular weight of 504.56 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
PubChem CID11005654
Molecular FormulaC30H33O5P
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
SMILESCCOC(=O)C(C)C(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33O5P/c1-6-34-28(32)22(2)26(31)27(29(33)35-30(3,4)5)36(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22H,6H2,1-5H3
InChIKeyBVLQOHBRIWSRBS-UHFFFAOYSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate (CID 11005654) is 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate is CCOC(=O)C(C)C(=O)C(C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate?
The InChIKey is BVLQOHBRIWSRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O5P/c1-6-34-28(32)22(2)26(31)27(29(33)35-30(3,4)5)36(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22H,6H2,1-5H3.
What are the key properties of 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate?
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate has a molecular weight of 504.56 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate is sourced from PubChem (CID 11005654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).