[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide

C15H28NO2P — CID 85386221

IUPAC[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
SMILESCCC[P+](CCC)(CCC)CC(=C=[N-])C(=O)OCC
InChIInChI=1S/C15H28NO2P/c1-5-9-19(10-6-2,11-7-3)13-14(12-16)15(17)18-8-4/h5-11,13H2,1-4H3
InChIKeyYCHZLIILHHXMEY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.96
Rot. Bonds10

About [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide

[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide (PubChem CID 85386221) has the molecular formula C15H28NO2P and a molecular weight of 285.37 g/mol. Its IUPAC name is [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide.

Molecular Properties

Compound Name[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
PubChem CID85386221
Molecular FormulaC15H28NO2P
Molecular Weight285.37 g/mol
Exact Mass285.19
IUPAC Name[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide
SMILESCCC[P+](CCC)(CCC)CC(=C=[N-])C(=O)OCC
InChIInChI=1S/C15H28NO2P/c1-5-9-19(10-6-2,11-7-3)13-14(12-16)15(17)18-8-4/h5-11,13H2,1-4H3
InChIKeyYCHZLIILHHXMEY-UHFFFAOYSA-N
XLogP3.96
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide?
The IUPAC name of [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide (CID 85386221) is [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide.
What is the SMILES notation for [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide?
The canonical SMILES for [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide is CCC[P+](CCC)(CCC)CC(=C=[N-])C(=O)OCC.
What is the InChIKey of [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide?
The InChIKey is YCHZLIILHHXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO2P/c1-5-9-19(10-6-2,11-7-3)13-14(12-16)15(17)18-8-4/h5-11,13H2,1-4H3.
What are the key properties of [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide?
[3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide has a molecular weight of 285.37 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-oxo-2-(tripropylphosphaniumylmethyl)prop-1-enylidene]azanide is sourced from PubChem (CID 85386221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).