ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate

C12H23O5P — CID 21437502

IUPACethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-6-15-12(13)9-10(4)11(5)18(14,16-7-2)17-8-3/h9,11H,6-8H2,1-5H3/b10-9+
InChIKeyVUWDQKZZDJZKKQ-MDZDMXLPSA-N
MW278.29 g/mol
LogP3.15
Rot. Bonds8

About ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate

ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate (PubChem CID 21437502) has the molecular formula C12H23O5P and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
PubChem CID21437502
Molecular FormulaC12H23O5P
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Nameethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-6-15-12(13)9-10(4)11(5)18(14,16-7-2)17-8-3/h9,11H,6-8H2,1-5H3/b10-9+
InChIKeyVUWDQKZZDJZKKQ-MDZDMXLPSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-diethoxyphosphoryl-3-methylpent-2-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate (CID 21437502) is ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)C(C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate?
The InChIKey is VUWDQKZZDJZKKQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H23O5P/c1-6-15-12(13)9-10(4)11(5)18(14,16-7-2)17-8-3/h9,11H,6-8H2,1-5H3/b10-9+.
What are the key properties of ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate?
ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate has a molecular weight of 278.29 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate is sourced from PubChem (CID 21437502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).