(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

C35H64ClO28P5 — CID 161373597

IUPAC(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
SMILESC=C(C)C(=O)CCC(C)OP(=O)(O)O.C=C(C)C(=O)CCCOP(=O)(O)O.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C8H15O5P.C7H12ClO6P.C7H13O6P.C7H13O5P.C6H11O6P/c1-6(2)8(9)5-4-7(3)13-14(10,11)12;1-5(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;1-6(2)7(8)4-3-5-12-13(9,10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h7H,1,4-5H2,2-3H3,(H2,10,11,12);6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);1,3-5H2,2H3,(H2,9,10,11);1,3-4H2,2H3,(H2,8,9,10)
InChIKeyVQUDABXPLSXOQC-UHFFFAOYSA-N
MW1123.19 g/mol
LogP4.07
Rot. Bonds28

About (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

(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 (PubChem CID 161373597) has the molecular formula C35H64ClO28P5 and a molecular weight of 1123.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161373597
Molecular FormulaC35H64ClO28P5
Molecular Weight1123.19 g/mol
Exact Mass1122.20
IUPAC Name(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
SMILESC=C(C)C(=O)CCC(C)OP(=O)(O)O.C=C(C)C(=O)CCCOP(=O)(O)O.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O
InChIInChI=1S/C8H15O5P.C7H12ClO6P.C7H13O6P.C7H13O5P.C6H11O6P/c1-6(2)8(9)5-4-7(3)13-14(10,11)12;1-5(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;1-6(2)7(8)4-3-5-12-13(9,10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h7H,1,4-5H2,2-3H3,(H2,10,11,12);6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);1,3-5H2,2H3,(H2,9,10,11);1,3-4H2,2H3,(H2,8,9,10)
InChIKeyVQUDABXPLSXOQC-UHFFFAOYSA-N
XLogP4.07
TPSA446.84 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.19
LogP ≤ 54.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(3-chloro-2-phosphonooxypropyl) 2-methylprop-2-enoate;methane;2-phosphonooxypropyl 2-methylprop-2-enoate
CID 160861397
[3-chloro-2-[chloromethyl-[1-chloro-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxyphosphoryl]oxypropyl] 2-methylprop-2-enoate
CID 101431459
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
[(2R)-2-[12-(2-methylprop-2-enoyloxy)dodecanoyloxy]-3-phosphonooxypropyl] 12-(2-methylprop-2-enoyloxy)dodecanoate
CID 87224294
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
2-[propan-2-yl(propan-2-yloxy)phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 175590056

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=O)CCC(C)OP(=O)(O)O.C=C(C)C(=O)CCCOP(=O)(O)O.C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCC(CCl)OP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O.
What is the InChIKey of (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?
The InChIKey is VQUDABXPLSXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P.C7H12ClO6P.C7H13O6P.C7H13O5P.C6H11O6P/c1-6(2)8(9)5-4-7(3)13-14(10,11)12;1-5(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;1-6(2)7(8)4-3-5-12-13(9,10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h7H,1,4-5H2,2-3H3,(H2,10,11,12);6H,1,3-4H2,2H3,(H2,10,11,12);6H,1,4H2,2-3H3,(H2,9,10,11);1,3-5H2,2H3,(H2,9,10,11);1,3-4H2,2H3,(H2,8,9,10).
What are the key properties of (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?
(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 has a molecular weight of 1123.19 g/mol, XLogP of 4.07, 28 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161373597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).