(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium

C9H19NO5P+ — CID 87788191

IUPAC(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
SMILESC=C(C)C(=O)C(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-7(2)8(11)9(12,16(13,14)15)6-10(3,4)5/h12H,1,6H2,2-5H3,(H-,13,14,15)/p+1
InChIKeyQBQUDOHAORETEI-UHFFFAOYSA-O
MW252.23 g/mol
LogP-0.30
Rot. Bonds5

About (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium

(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium (PubChem CID 87788191) has the molecular formula C9H19NO5P+ and a molecular weight of 252.23 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
PubChem CID87788191
Molecular FormulaC9H19NO5P+
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
SMILESC=C(C)C(=O)C(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C9H18NO5P/c1-7(2)8(11)9(12,16(13,14)15)6-10(3,4)5/h12H,1,6H2,2-5H3,(H-,13,14,15)/p+1
InChIKeyQBQUDOHAORETEI-UHFFFAOYSA-O
XLogP-0.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
CID 18364704
[3-carboxy-2-hydroxy-2-(phosphonoamino)propyl]-trimethylazanium
CID 141198754
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
(2-hydroxy-2-phosphonotricos-22-enyl)-trimethylazanium
CID 87061519
(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
CID 70288650
[(6Z,14Z)-2-hydroxy-2-phosphonohexacosa-6,14-dienyl]-trimethylazanium
CID 87061654
[(6Z,14Z)-2-hydroxy-2-phosphonotetracosa-6,14-dienyl]-trimethylazanium
CID 87062907
[(6Z,15Z)-2-hydroxy-2-phosphonohexacosa-6,15-dienyl]-trimethylazanium
CID 87062583
[(6Z,18Z)-2-hydroxy-2-phosphonotricosa-6,18-dienyl]-trimethylazanium
CID 87062480
[(6Z,16Z)-2-hydroxy-2-phosphonononadeca-6,16-dienyl]-trimethylazanium
CID 87062464
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium (CID 87788191) is (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium is C=C(C)C(=O)C(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium?
The InChIKey is QBQUDOHAORETEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18NO5P/c1-7(2)8(11)9(12,16(13,14)15)6-10(3,4)5/h12H,1,6H2,2-5H3,(H-,13,14,15)/p+1.
What are the key properties of (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium?
(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium has a molecular weight of 252.23 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium is sourced from PubChem (CID 87788191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).