ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine

C11H22NO2P — CID 145111805

IUPACethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)COP(C)OCC.CC
InChIInChI=1S/C9H16NO2P.C2H6/c1-5-9(7-10-3)8-12-13(4)11-6-2;1-2/h5,7H,1,3,6,8H2,2,4H3;1-2H3/b9-7+;
InChIKeyNBKUOQBIJKZPSR-BXTVWIJMSA-N
MW231.28 g/mol
LogP3.78
Rot. Bonds7

About ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine

ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine (PubChem CID 145111805) has the molecular formula C11H22NO2P and a molecular weight of 231.28 g/mol. Its IUPAC name is ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine
PubChem CID145111805
Molecular FormulaC11H22NO2P
Molecular Weight231.28 g/mol
Exact Mass231.14
IUPAC Nameethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)COP(C)OCC.CC
InChIInChI=1S/C9H16NO2P.C2H6/c1-5-9(7-10-3)8-12-13(4)11-6-2;1-2/h5,7H,1,3,6,8H2,2,4H3;1-2H3/b9-7+;
InChIKeyNBKUOQBIJKZPSR-BXTVWIJMSA-N
XLogP3.78
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine (CID 145111805) is ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)COP(C)OCC.CC.
What is the InChIKey of ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine?
The InChIKey is NBKUOQBIJKZPSR-BXTVWIJMSA-N. The full InChI is InChI=1S/C9H16NO2P.C2H6/c1-5-9(7-10-3)8-12-13(4)11-6-2;1-2/h5,7H,1,3,6,8H2,2,4H3;1-2H3/b9-7+;.
What are the key properties of ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine?
ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine has a molecular weight of 231.28 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-2-[[ethoxy(methyl)phosphanyl]oxymethyl]buta-1,3-dienyl]methanimine is sourced from PubChem (CID 145111805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).