[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate

C7H12ClO6P — CID 87407373

IUPAC[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OP(=O)(O)OCC(O)CCl
InChIInChI=1S/C7H12ClO6P/c1-5(2)7(10)14-15(11,12)13-4-6(9)3-8/h6,9H,1,3-4H2,2H3,(H,11,12)
InChIKeyDJLDMWYERHXJCS-UHFFFAOYSA-N
MW258.59 g/mol
LogP0.82
Rot. Bonds6

About [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate

[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate (PubChem CID 87407373) has the molecular formula C7H12ClO6P and a molecular weight of 258.59 g/mol. Its IUPAC name is [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate
PubChem CID87407373
Molecular FormulaC7H12ClO6P
Molecular Weight258.59 g/mol
Exact Mass258.01
IUPAC Name[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OP(=O)(O)OCC(O)CCl
InChIInChI=1S/C7H12ClO6P/c1-5(2)7(10)14-15(11,12)13-4-6(9)3-8/h6,9H,1,3-4H2,2H3,(H,11,12)
InChIKeyDJLDMWYERHXJCS-UHFFFAOYSA-N
XLogP0.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.59
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[butoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 88647523
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425
bis(3-chloro-2-hydroxypropyl) methyl phosphate
CID 167583670
bis(2-methylprop-2-enoyloxy)phosphoryl 2-methylprop-2-enoate
CID 87104189
(3-diethoxyphosphoryloxy-2-hydroxypropyl) 2-methylprop-2-enoate
CID 101236796
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3022464
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958
1-chloro-3-(2-methylprop-2-enoxy)propan-2-ol;methanamine
CID 87231890
[3-[ethenoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 89188019
(3-diethoxyphosphoryl-2-hydroxypropyl) 2-methylprop-2-enoate
CID 90122411
[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
CID 101431459

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate?
The IUPAC name of [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate (CID 87407373) is [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate?
The canonical SMILES for [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate is C=C(C)C(=O)OP(=O)(O)OCC(O)CCl.
What is the InChIKey of [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate?
The InChIKey is DJLDMWYERHXJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO6P/c1-5(2)7(10)14-15(11,12)13-4-6(9)3-8/h6,9H,1,3-4H2,2H3,(H,11,12).
What are the key properties of [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate?
[(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate has a molecular weight of 258.59 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-2-hydroxypropoxy)-hydroxyphosphoryl] 2-methylprop-2-enoate is sourced from PubChem (CID 87407373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).