butyl (E)-2-diethoxyphosphorylpent-3-enoate

C13H25O5P — CID 101252740

IUPACbutyl (E)-2-diethoxyphosphorylpent-3-enoate
SMILESC/C=C/C(C(=O)OCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-5-9-11-16-13(14)12(10-6-2)19(15,17-7-3)18-8-4/h6,10,12H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyLMGLNYMZATUMQL-UXBLZVDNSA-N
MW292.31 g/mol
LogP3.54
Rot. Bonds10

About butyl (E)-2-diethoxyphosphorylpent-3-enoate

butyl (E)-2-diethoxyphosphorylpent-3-enoate (PubChem CID 101252740) has the molecular formula C13H25O5P and a molecular weight of 292.31 g/mol. Its IUPAC name is butyl (E)-2-diethoxyphosphorylpent-3-enoate.

Molecular Properties

Compound Namebutyl (E)-2-diethoxyphosphorylpent-3-enoate
PubChem CID101252740
Molecular FormulaC13H25O5P
Molecular Weight292.31 g/mol
Exact Mass292.14
IUPAC Namebutyl (E)-2-diethoxyphosphorylpent-3-enoate
SMILESC/C=C/C(C(=O)OCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-5-9-11-16-13(14)12(10-6-2)19(15,17-7-3)18-8-4/h6,10,12H,5,7-9,11H2,1-4H3/b10-6+
InChIKeyLMGLNYMZATUMQL-UXBLZVDNSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate
CID 101252742
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
butyl 2-diethoxyphosphoryl-2-methylpropanoate
CID 89247913
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
butyl 2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxypropanoate
CID 102071689
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 4-diethoxyphosphoryloxybutanoate
CID 169311799

Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-diethoxyphosphorylpent-3-enoate?
The IUPAC name of butyl (E)-2-diethoxyphosphorylpent-3-enoate (CID 101252740) is butyl (E)-2-diethoxyphosphorylpent-3-enoate.
What is the SMILES notation for butyl (E)-2-diethoxyphosphorylpent-3-enoate?
The canonical SMILES for butyl (E)-2-diethoxyphosphorylpent-3-enoate is C/C=C/C(C(=O)OCCCC)P(=O)(OCC)OCC.
What is the InChIKey of butyl (E)-2-diethoxyphosphorylpent-3-enoate?
The InChIKey is LMGLNYMZATUMQL-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H25O5P/c1-5-9-11-16-13(14)12(10-6-2)19(15,17-7-3)18-8-4/h6,10,12H,5,7-9,11H2,1-4H3/b10-6+.
What are the key properties of butyl (E)-2-diethoxyphosphorylpent-3-enoate?
butyl (E)-2-diethoxyphosphorylpent-3-enoate has a molecular weight of 292.31 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-diethoxyphosphorylpent-3-enoate is sourced from PubChem (CID 101252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).