[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate

C8H16NO5P — CID 172840022

IUPAC[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate
SMILESC=CC(=O)CC[N+](C)(C)COP(=O)([O-])O
InChIInChI=1S/C8H16NO5P/c1-4-8(10)5-6-9(2,3)7-14-15(11,12)13/h4H,1,5-7H2,2-3H3,(H-,11,12,13)
InChIKeyWRAHAPJELBGFTL-UHFFFAOYSA-N
MW237.19 g/mol
LogP-0.36
Rot. Bonds7

About [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate

[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate (PubChem CID 172840022) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate
PubChem CID172840022
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC Name[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate
SMILESC=CC(=O)CC[N+](C)(C)COP(=O)([O-])O
InChIInChI=1S/C8H16NO5P/c1-4-8(10)5-6-9(2,3)7-14-15(11,12)13/h4H,1,5-7H2,2-3H3,(H-,11,12,13)
InChIKeyWRAHAPJELBGFTL-UHFFFAOYSA-N
XLogP-0.36
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate?
The IUPAC name of [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate (CID 172840022) is [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate.
What is the SMILES notation for [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate?
The canonical SMILES for [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate is C=CC(=O)CC[N+](C)(C)COP(=O)([O-])O.
What is the InChIKey of [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate?
The InChIKey is WRAHAPJELBGFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO5P/c1-4-8(10)5-6-9(2,3)7-14-15(11,12)13/h4H,1,5-7H2,2-3H3,(H-,11,12,13).
What are the key properties of [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate?
[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate has a molecular weight of 237.19 g/mol, XLogP of -0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate is sourced from PubChem (CID 172840022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).