ethyl (E)-3-dimethoxyphosphorylpent-2-enoate

C9H17O5P — CID 102409892

IUPACethyl (E)-3-dimethoxyphosphorylpent-2-enoate
SMILESCCOC(=O)/C=C(\CC)P(=O)(OC)OC
InChIInChI=1S/C9H17O5P/c1-5-8(7-9(10)14-6-2)15(11,12-3)13-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyVIMLMMNALXFXFD-BQYQJAHWSA-N
MW236.20 g/mol
LogP2.33
Rot. Bonds6

About ethyl (E)-3-dimethoxyphosphorylpent-2-enoate

ethyl (E)-3-dimethoxyphosphorylpent-2-enoate (PubChem CID 102409892) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is ethyl (E)-3-dimethoxyphosphorylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-dimethoxyphosphorylpent-2-enoate
PubChem CID102409892
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Nameethyl (E)-3-dimethoxyphosphorylpent-2-enoate
SMILESCCOC(=O)/C=C(\CC)P(=O)(OC)OC
InChIInChI=1S/C9H17O5P/c1-5-8(7-9(10)14-6-2)15(11,12-3)13-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyVIMLMMNALXFXFD-BQYQJAHWSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.33
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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Related Compounds

CID 5365783
CID 5365783
CID 264997
CID 264997
CID 6433442
CID 6433442
CID 6000084
CID 6000084
CID 89321
CID 89321
CID 101928089
CID 101928089
CID 134933962
CID 134933962
CID 21883
CID 21883
CID 2773818
CID 2773818
CID 6272114
CID 6272114
CID 6507935
CID 6507935
CID 10108365
CID 10108365

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-dimethoxyphosphorylpent-2-enoate?
The IUPAC name of ethyl (E)-3-dimethoxyphosphorylpent-2-enoate (CID 102409892) is ethyl (E)-3-dimethoxyphosphorylpent-2-enoate.
What is the SMILES notation for ethyl (E)-3-dimethoxyphosphorylpent-2-enoate?
The canonical SMILES for ethyl (E)-3-dimethoxyphosphorylpent-2-enoate is CCOC(=O)/C=C(\CC)P(=O)(OC)OC.
What is the InChIKey of ethyl (E)-3-dimethoxyphosphorylpent-2-enoate?
The InChIKey is VIMLMMNALXFXFD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17O5P/c1-5-8(7-9(10)14-6-2)15(11,12-3)13-4/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-3-dimethoxyphosphorylpent-2-enoate?
ethyl (E)-3-dimethoxyphosphorylpent-2-enoate has a molecular weight of 236.20 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-dimethoxyphosphorylpent-2-enoate is sourced from PubChem (CID 102409892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).