tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate

C11H19O6P — CID 127036330

IUPACtert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
SMILESCOP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1
InChIInChI=1S/C11H19O6P/c1-8-9(10(12)16-11(2,3)4)6-7-15-18(13,14-5)17-8/h6-7H2,1-5H3
InChIKeyIEEPPPIAKVRUBJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate

tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate (PubChem CID 127036330) has the molecular formula C11H19O6P and a molecular weight of 278.24 g/mol. Its IUPAC name is tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
PubChem CID127036330
Molecular FormulaC11H19O6P
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Nametert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate
SMILESCOP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1
InChIInChI=1S/C11H19O6P/c1-8-9(10(12)16-11(2,3)4)6-7-15-18(13,14-5)17-8/h6-7H2,1-5H3
InChIKeyIEEPPPIAKVRUBJ-UHFFFAOYSA-N
XLogP2.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate (CID 127036330) is tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate is COP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1.
What is the InChIKey of tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
The InChIKey is IEEPPPIAKVRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O6P/c1-8-9(10(12)16-11(2,3)4)6-7-15-18(13,14-5)17-8/h6-7H2,1-5H3.
What are the key properties of tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate?
tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate has a molecular weight of 278.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-7-methyl-2-oxo-4,5-dihydro-1,3,2λ5-dioxaphosphepine-6-carboxylate is sourced from PubChem (CID 127036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).