(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate

C7H12ClO6P — CID 87184704

IUPAC(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)CCOP(=O)(O)O
InChIInChI=1S/C7H12ClO6P/c1-5(2)7(9)14-6(8)3-4-13-15(10,11)12/h6H,1,3-4H2,2H3,(H2,10,11,12)
InChIKeyDLZQWQMENPXMMW-UHFFFAOYSA-N
MW258.59 g/mol
LogP1.17
Rot. Bonds6

About (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate

(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate (PubChem CID 87184704) has the molecular formula C7H12ClO6P and a molecular weight of 258.59 g/mol. Its IUPAC name is (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
PubChem CID87184704
Molecular FormulaC7H12ClO6P
Molecular Weight258.59 g/mol
Exact Mass258.01
IUPAC Name(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)CCOP(=O)(O)O
InChIInChI=1S/C7H12ClO6P/c1-5(2)7(9)14-6(8)3-4-13-15(10,11)12/h6H,1,3-4H2,2H3,(H2,10,11,12)
InChIKeyDLZQWQMENPXMMW-UHFFFAOYSA-N
XLogP1.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.59
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-chloropentyl 2-methylprop-2-enoate
CID 174740582
1-phosphonooxypentan-2-yl 2-methylprop-2-enoate
CID 141037886
(1-hydroxy-3-phosphonooxypropan-2-yl) 2-methylprop-2-enoate
CID 22259480
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958
(4-ethyl-1-phosphonooxyoctan-2-yl) 2-methylprop-2-enoate
CID 90186290
(4,4-dibutoxy-1-phosphonooxybutan-2-yl) 2-methylprop-2-enoate
CID 174752155
butyl dihydrogen phosphate;2-methylprop-1-ene
CID 162187619
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
sodium;hydride;phosphono 2-methylprop-2-enoate
CID 174967425

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate?
The IUPAC name of (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate (CID 87184704) is (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)CCOP(=O)(O)O.
What is the InChIKey of (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate?
The InChIKey is DLZQWQMENPXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO6P/c1-5(2)7(9)14-6(8)3-4-13-15(10,11)12/h6H,1,3-4H2,2H3,(H2,10,11,12).
What are the key properties of (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate?
(1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate has a molecular weight of 258.59 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-phosphonooxypropyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).