[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium

C9H18O4P+ — CID 123691775

IUPAC[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
SMILESCOC(=O)C([PH3+])CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17O4P/c1-9(2,3)13-7(10)5-6(14)8(11)12-4/h6H,5,14H2,1-4H3/p+1
InChIKeyAIOVUMQPIWPHAK-UHFFFAOYSA-O
MW221.21 g/mol
LogP0.87
Rot. Bonds3

About [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium

[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium (PubChem CID 123691775) has the molecular formula C9H18O4P+ and a molecular weight of 221.21 g/mol. Its IUPAC name is [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium.

Molecular Properties

Compound Name[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
PubChem CID123691775
Molecular FormulaC9H18O4P+
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
SMILESCOC(=O)C([PH3+])CC(=O)OC(C)(C)C
InChIInChI=1S/C9H17O4P/c1-9(2,3)13-7(10)5-6(14)8(11)12-4/h6H,5,14H2,1-4H3/p+1
InChIKeyAIOVUMQPIWPHAK-UHFFFAOYSA-O
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium 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

1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
tert-butyl 3,3-diaminopropanoate
CID 57031897
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium?
The IUPAC name of [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium (CID 123691775) is [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium.
What is the SMILES notation for [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium?
The canonical SMILES for [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium is COC(=O)C([PH3+])CC(=O)OC(C)(C)C.
What is the InChIKey of [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium?
The InChIKey is AIOVUMQPIWPHAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17O4P/c1-9(2,3)13-7(10)5-6(14)8(11)12-4/h6H,5,14H2,1-4H3/p+1.
What are the key properties of [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium?
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium has a molecular weight of 221.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium is sourced from PubChem (CID 123691775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).