1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate

C7H12ClO5P — CID 71365069

IUPAC1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate
SMILESC=CC(OC(=O)CCl)P(=O)(OC)OC
InChIInChI=1S/C7H12ClO5P/c1-4-7(13-6(9)5-8)14(10,11-2)12-3/h4,7H,1,5H2,2-3H3
InChIKeySLODEQUANURABY-UHFFFAOYSA-N
MW242.59 g/mol
LogP1.77
Rot. Bonds6

About 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate

1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate (PubChem CID 71365069) has the molecular formula C7H12ClO5P and a molecular weight of 242.59 g/mol. Its IUPAC name is 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate.

Molecular Properties

Compound Name1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate
PubChem CID71365069
Molecular FormulaC7H12ClO5P
Molecular Weight242.59 g/mol
Exact Mass242.01
IUPAC Name1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate
SMILESC=CC(OC(=O)CCl)P(=O)(OC)OC
InChIInChI=1S/C7H12ClO5P/c1-4-7(13-6(9)5-8)14(10,11-2)12-3/h4,7H,1,5H2,2-3H3
InChIKeySLODEQUANURABY-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.59
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
CID 139248637
[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate
CID 11449609
1-[ethoxy(methoxy)phosphoryl]prop-2-en-1-ol
CID 71365075
4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
1,2,2-trichloroethyl 2-chloroacetate
CID 87348134
[(1R)-5-chloro-1-di(propan-2-yloxy)phosphorylpentyl] 2-chloroacetate
CID 53355774
[(E)-1-dimethoxyphosphorylhept-2-enyl] methyl carbonate
CID 11437437
3-(2-chloroacetyl)oxy-2-methylidenepentanoic acid
CID 88779410
[(2R)-1-chloro-3,3-dimethylbutan-2-yl] 2-chloroacetate
CID 10976792
1-chlorobut-3-en-2-yl acetate
CID 12671643
methoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 15715183
1-chloro-1-dimethoxyphosphorylpropan-2-one
CID 22399756

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate?
The IUPAC name of 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate (CID 71365069) is 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate.
What is the SMILES notation for 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate?
The canonical SMILES for 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate is C=CC(OC(=O)CCl)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate?
The InChIKey is SLODEQUANURABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO5P/c1-4-7(13-6(9)5-8)14(10,11-2)12-3/h4,7H,1,5H2,2-3H3.
What are the key properties of 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate?
1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate has a molecular weight of 242.59 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate is sourced from PubChem (CID 71365069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).