methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate

C11H20BrO5P — CID 12060302

IUPACmethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
SMILESCCOP(=O)(OCC)/C(=C/C(C)(C)Br)C(=O)OC
InChIInChI=1S/C11H20BrO5P/c1-6-16-18(14,17-7-2)9(10(13)15-5)8-11(3,4)12/h8H,6-7H2,1-5H3/b9-8+
InChIKeyMEOJHITVVNVARV-CMDGGOBGSA-N
MW343.15 g/mol
LogP3.48
Rot. Bonds7

About methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate

methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate (PubChem CID 12060302) has the molecular formula C11H20BrO5P and a molecular weight of 343.15 g/mol. Its IUPAC name is methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
PubChem CID12060302
Molecular FormulaC11H20BrO5P
Molecular Weight343.15 g/mol
Exact Mass342.02
IUPAC Namemethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
SMILESCCOP(=O)(OCC)/C(=C/C(C)(C)Br)C(=O)OC
InChIInChI=1S/C11H20BrO5P/c1-6-16-18(14,17-7-2)9(10(13)15-5)8-11(3,4)12/h8H,6-7H2,1-5H3/b9-8+
InChIKeyMEOJHITVVNVARV-CMDGGOBGSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.48
H-Bond Donors ≤ 50
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

ethyl (E)-2-diethoxyphosphoryl-4-methylpent-2-enoate
CID 10880410
3-Diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 11230398
ethyl (E)-3-dimethoxyphosphorylpent-2-enoate
CID 102409892
ethyl (E)-2-diethoxyphosphorylhex-2-enoate
CID 134934549
Ethyl 4-bromo-2-ethoxy-5,5-dimethyl-2-oxo-1,2lambda5-oxaphosphole-3-carboxylate
CID 134935500
4-Bromo-3-diethoxyphosphoryl-5,5-dimethylfuran-2-one
CID 134935596
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
Dimethoxyphosphorylmethyl 4-methylpent-2-enoate
CID 54118071
methyl (4S)-2-dimethoxyphosphoryl-4-methylhex-2-enoate
CID 54533201
Methyl 5-diethoxyphosphoryl-3-methylpent-2-enoate
CID 85626639
Ethoxy-(1-ethoxy-4-methyl-1-oxopent-2-en-2-yl)phosphinic acid
CID 88236512
dimethoxyphosphorylmethyl (Z)-4-methylpent-2-enoate
CID 88322383

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate (CID 12060302) is methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate is CCOP(=O)(OCC)/C(=C/C(C)(C)Br)C(=O)OC.
What is the InChIKey of methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The InChIKey is MEOJHITVVNVARV-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H20BrO5P/c1-6-16-18(14,17-7-2)9(10(13)15-5)8-11(3,4)12/h8H,6-7H2,1-5H3/b9-8+.
What are the key properties of methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate has a molecular weight of 343.15 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate is sourced from PubChem (CID 12060302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).