(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate

C17H37ClO12P2 — CID 160861397

IUPAC(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
SMILESC.C.C.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O
InChIInChI=1S/C7H12ClO6P.C7H13O6P.3CH4/c1-5(2)7(9)13-4-6(3-8)14-15(10,11)12;1-5(2)7(8)12-4-6(3)13-14(9,10)11;;;/h6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);3*1H4
InChIKeySKNPBTCFMHJLCG-UHFFFAOYSA-N
MW530.87 g/mol
LogP3.33
Rot. Bonds11

About (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate

(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate (PubChem CID 160861397) has the molecular formula C17H37ClO12P2 and a molecular weight of 530.87 g/mol. Its IUPAC name is (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
PubChem CID160861397
Molecular FormulaC17H37ClO12P2
Molecular Weight530.87 g/mol
Exact Mass530.14
IUPAC Name(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
SMILESC.C.C.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O
InChIInChI=1S/C7H12ClO6P.C7H13O6P.3CH4/c1-5(2)7(9)13-4-6(3-8)14-15(10,11)12;1-5(2)7(8)12-4-6(3)13-14(9,10)11;;;/h6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);3*1H4
InChIKeySKNPBTCFMHJLCG-UHFFFAOYSA-N
XLogP3.33
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.87
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;(6-methyl-5-oxohept-6-en-2-yl) dihydrogen phosphate;(5-methyl-4-oxohex-5-enyl) dihydrogen phosphate;2-phosphonooxyethyl 2-methylprop-2-enoate;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 161373597
[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
CID 101431459
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2-methylprop-2-enoate
CID 18762108
2-phosphonooxypropyl 2-methylbutanoate
CID 170143581
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
2-[bis[1-(2-methylprop-2-enoyloxy)hexan-2-yloxy]phosphoryloxy]hexyl 2-methylprop-2-enoate
CID 90186256
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate?
The IUPAC name of (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate (CID 160861397) is (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate?
The canonical SMILES for (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate is C.C.C.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O.
What is the InChIKey of (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate?
The InChIKey is SKNPBTCFMHJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClO6P.C7H13O6P.3CH4/c1-5(2)7(9)13-4-6(3-8)14-15(10,11)12;1-5(2)7(8)12-4-6(3)13-14(9,10)11;;;/h6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);3*1H4.
What are the key properties of (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate?
(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate has a molecular weight of 530.87 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 160861397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).