ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate

C18H34NO4P — CID 145188833

IUPACethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate
SMILESC=CC1=C(C=C)OP(C)(=O)N(C(C)C(=O)OC(C)C)C1.CC.CC
InChIInChI=1S/C14H22NO4P.2C2H6/c1-7-12-9-15(11(5)14(16)18-10(3)4)20(6,17)19-13(12)8-2;2*1-2/h7-8,10-11H,1-2,9H2,3-6H3;2*1-2H3
InChIKeyZGBJEJIFHYCXHG-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.16
Rot. Bonds5

About ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate

ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate (PubChem CID 145188833) has the molecular formula C18H34NO4P and a molecular weight of 359.45 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate
PubChem CID145188833
Molecular FormulaC18H34NO4P
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC Nameethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate
SMILESC=CC1=C(C=C)OP(C)(=O)N(C(C)C(=O)OC(C)C)C1.CC.CC
InChIInChI=1S/C14H22NO4P.2C2H6/c1-7-12-9-15(11(5)14(16)18-10(3)4)20(6,17)19-13(12)8-2;2*1-2/h7-8,10-11H,1-2,9H2,3-6H3;2*1-2H3
InChIKeyZGBJEJIFHYCXHG-UHFFFAOYSA-N
XLogP5.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate?
The IUPAC name of ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate (CID 145188833) is ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate.
What is the SMILES notation for ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate?
The canonical SMILES for ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate is C=CC1=C(C=C)OP(C)(=O)N(C(C)C(=O)OC(C)C)C1.CC.CC.
What is the InChIKey of ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate?
The InChIKey is ZGBJEJIFHYCXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P.2C2H6/c1-7-12-9-15(11(5)14(16)18-10(3)4)20(6,17)19-13(12)8-2;2*1-2/h7-8,10-11H,1-2,9H2,3-6H3;2*1-2H3.
What are the key properties of ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate?
ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate has a molecular weight of 359.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-[5,6-bis(ethenyl)-2-methyl-2-oxo-4H-1,3,2λ5-oxazaphosphinin-3-yl]propanoate is sourced from PubChem (CID 145188833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).