1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate

C14H22BrO8P — CID 139653010

IUPAC1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OP(=O)(OCCBr)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22BrO8P/c1-9(2)13(16)20-11(5)22-24(18,19-8-7-15)23-12(6)21-14(17)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3
InChIKeyIBRFQIDKWCKURT-UHFFFAOYSA-N
MW429.20 g/mol
LogP3.47
Rot. Bonds11

About 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate

1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate (PubChem CID 139653010) has the molecular formula C14H22BrO8P and a molecular weight of 429.20 g/mol. Its IUPAC name is 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
PubChem CID139653010
Molecular FormulaC14H22BrO8P
Molecular Weight429.20 g/mol
Exact Mass428.02
IUPAC Name1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OP(=O)(OCCBr)OC(C)OC(=O)C(=C)C
InChIInChI=1S/C14H22BrO8P/c1-9(2)13(16)20-11(5)22-24(18,19-8-7-15)23-12(6)21-14(17)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3
InChIKeyIBRFQIDKWCKURT-UHFFFAOYSA-N
XLogP3.47
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-bis[2-methyl-1-(2-methylprop-2-enoyloxy)propoxy]phosphoryloxy-2-methylpropyl] 2-methylprop-2-enoate
CID 139762333
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxyethyl 2-methylprop-2-enoate
CID 175472908
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 141422606
1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
CID 139913304
1-[1-(2-hydroxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 88836722
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
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
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate (CID 139653010) is 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OP(=O)(OCCBr)OC(C)OC(=O)C(=C)C.
What is the InChIKey of 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is IBRFQIDKWCKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrO8P/c1-9(2)13(16)20-11(5)22-24(18,19-8-7-15)23-12(6)21-14(17)10(3)4/h11-12H,1,3,7-8H2,2,4-6H3.
What are the key properties of 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 429.20 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139653010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).