dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium

C8H17NO4P+ — CID 163848535

IUPACdimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium
SMILESCNC(=O)/C=C(/C)O[P+](C)(OC)OC
InChIInChI=1S/C8H16NO4P/c1-7(6-8(10)9-2)13-14(5,11-3)12-4/h6H,1-5H3/p+1/b7-6-
InChIKeyXIJGFZMZNYVSTN-SREVYHEPSA-O
MW222.20 g/mol
LogP1.34
Rot. Bonds5

About dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium

dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium (PubChem CID 163848535) has the molecular formula C8H17NO4P+ and a molecular weight of 222.20 g/mol. Its IUPAC name is dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium.

Molecular Properties

Compound Namedimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium
PubChem CID163848535
Molecular FormulaC8H17NO4P+
Molecular Weight222.20 g/mol
Exact Mass222.09
IUPAC Namedimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium
SMILESCNC(=O)/C=C(/C)O[P+](C)(OC)OC
InChIInChI=1S/C8H16NO4P/c1-7(6-8(10)9-2)13-14(5,11-3)12-4/h6H,1-5H3/p+1/b7-6-
InChIKeyXIJGFZMZNYVSTN-SREVYHEPSA-O
XLogP1.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium?
The IUPAC name of dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium (CID 163848535) is dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium.
What is the SMILES notation for dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium?
The canonical SMILES for dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium is CNC(=O)/C=C(/C)O[P+](C)(OC)OC.
What is the InChIKey of dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium?
The InChIKey is XIJGFZMZNYVSTN-SREVYHEPSA-O. The full InChI is InChI=1S/C8H16NO4P/c1-7(6-8(10)9-2)13-14(5,11-3)12-4/h6H,1-5H3/p+1/b7-6-.
What are the key properties of dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium?
dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium has a molecular weight of 222.20 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-methyl-[(Z)-4-(methylamino)-4-oxobut-2-en-2-yl]oxyphosphanium is sourced from PubChem (CID 163848535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).