prop-2-enyl 2-dimethylphosphorylacetate

C7H13O3P — CID 89403002

IUPACprop-2-enyl 2-dimethylphosphorylacetate
SMILESC=CCOC(=O)CP(C)(C)=O
InChIInChI=1S/C7H13O3P/c1-4-5-10-7(8)6-11(2,3)9/h4H,1,5-6H2,2-3H3
InChIKeyKQEQPAHAGQGFAS-UHFFFAOYSA-N
MW176.15 g/mol
LogP1.34
Rot. Bonds4

About prop-2-enyl 2-dimethylphosphorylacetate

prop-2-enyl 2-dimethylphosphorylacetate (PubChem CID 89403002) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is prop-2-enyl 2-dimethylphosphorylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-dimethylphosphorylacetate
PubChem CID89403002
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Nameprop-2-enyl 2-dimethylphosphorylacetate
SMILESC=CCOC(=O)CP(C)(C)=O
InChIInChI=1S/C7H13O3P/c1-4-5-10-7(8)6-11(2,3)9/h4H,1,5-6H2,2-3H3
InChIKeyKQEQPAHAGQGFAS-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;prop-2-enyl propanoate
CID 87729437
propan-2-one;prop-2-enyl propanoate
CID 174904905
chloromethane;prop-2-enyl propanoate
CID 174815872
azane;prop-2-enyl but-3-enoate
CID 88514758
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
prop-2-enyl 3-hydroxybutanoate
CID 14360290
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
prop-2-enyl (3E)-hexa-3,5-dienoate
CID 12943289
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
prop-2-enyl 7,7-dimethyloctanoate
CID 87357056

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-dimethylphosphorylacetate?
The IUPAC name of prop-2-enyl 2-dimethylphosphorylacetate (CID 89403002) is prop-2-enyl 2-dimethylphosphorylacetate.
What is the SMILES notation for prop-2-enyl 2-dimethylphosphorylacetate?
The canonical SMILES for prop-2-enyl 2-dimethylphosphorylacetate is C=CCOC(=O)CP(C)(C)=O.
What is the InChIKey of prop-2-enyl 2-dimethylphosphorylacetate?
The InChIKey is KQEQPAHAGQGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-4-5-10-7(8)6-11(2,3)9/h4H,1,5-6H2,2-3H3.
What are the key properties of prop-2-enyl 2-dimethylphosphorylacetate?
prop-2-enyl 2-dimethylphosphorylacetate has a molecular weight of 176.15 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-dimethylphosphorylacetate is sourced from PubChem (CID 89403002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).