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

C12H22BrO5P — CID 11210504

IUPACethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)(C)Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H22BrO5P/c1-6-16-11(14)10(9-12(4,5)13)19(15,17-7-2)18-8-3/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKVLYMQPMHNKMAQ-MDZDMXLPSA-N
MW357.18 g/mol
LogP3.87
Rot. Bonds8

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

ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate (PubChem CID 11210504) has the molecular formula C12H22BrO5P and a molecular weight of 357.18 g/mol. Its IUPAC name is ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
PubChem CID11210504
Molecular FormulaC12H22BrO5P
Molecular Weight357.18 g/mol
Exact Mass356.04
IUPAC Nameethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C\C(C)(C)Br)P(=O)(OCC)OCC
InChIInChI=1S/C12H22BrO5P/c1-6-16-11(14)10(9-12(4,5)13)19(15,17-7-2)18-8-3/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKVLYMQPMHNKMAQ-MDZDMXLPSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The IUPAC name of ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate (CID 11210504) is ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate is CCOC(=O)/C(=C\C(C)(C)Br)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
The InChIKey is KVLYMQPMHNKMAQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22BrO5P/c1-6-16-11(14)10(9-12(4,5)13)19(15,17-7-2)18-8-3/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate?
ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate has a molecular weight of 357.18 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-bromo-2-diethoxyphosphoryl-4-methylpent-2-enoate is sourced from PubChem (CID 11210504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).