2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid

C9H15O5P — CID 88549503

IUPAC2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
SMILESCC#CC(C)(OP(=O)(CC)OC)C(=O)O
InChIInChI=1S/C9H15O5P/c1-5-7-9(3,8(10)11)14-15(12,6-2)13-4/h6H2,1-4H3,(H,10,11)
InChIKeyWFVAZSCZABRFBE-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.73
Rot. Bonds5

About 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid

2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid (PubChem CID 88549503) has the molecular formula C9H15O5P and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid.

Molecular Properties

Compound Name2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
PubChem CID88549503
Molecular FormulaC9H15O5P
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Name2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid
SMILESCC#CC(C)(OP(=O)(CC)OC)C(=O)O
InChIInChI=1S/C9H15O5P/c1-5-7-9(3,8(10)11)14-15(12,6-2)13-4/h6H2,1-4H3,(H,10,11)
InChIKeyWFVAZSCZABRFBE-UHFFFAOYSA-N
XLogP1.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-methylsulfonyloxypent-3-ynoic acid
CID 87381935
2-methyl-2-prop-1-ynylpropanedioic acid
CID 71363098
methane;2-methylpent-3-yn-2-yloxymethanol
CID 157063201
tert-butyl 2-dimethoxyphosphorylacetate
CID 4564495
(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
CID 158187579
[acetyloxy(ethyl)phosphoryl] acetate
CID 173089018
2-dimethoxyphosphoryloxy-2-methylpropanoic acid
CID 123944469
1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
CID 11118722
dimethyl 2,3-bis[[ethyl(methoxy)phosphoryl]oxy]butanedioate
CID 88549328
sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
CID 161462053
[ethyl(methoxy)phosphoryl]oxy-hydroxy-oxophosphanium
CID 168867703
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid?
The IUPAC name of 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid (CID 88549503) is 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid.
What is the SMILES notation for 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid?
The canonical SMILES for 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid is CC#CC(C)(OP(=O)(CC)OC)C(=O)O.
What is the InChIKey of 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid?
The InChIKey is WFVAZSCZABRFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O5P/c1-5-7-9(3,8(10)11)14-15(12,6-2)13-4/h6H2,1-4H3,(H,10,11).
What are the key properties of 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid?
2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid has a molecular weight of 234.19 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methoxy)phosphoryl]oxy-2-methylpent-3-ynoic acid is sourced from PubChem (CID 88549503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).