ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate

C13H25O5P — CID 14363306

IUPACethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)C)CP(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-6-16-13(14)12(9-11(4)5)10-19(15,17-7-2)18-8-3/h9,11H,6-8,10H2,1-5H3/b12-9+
InChIKeyISBVLVCREZJDBI-FMIVXFBMSA-N
MW292.31 g/mol
LogP3.40
Rot. Bonds9

About ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate

ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate (PubChem CID 14363306) has the molecular formula C13H25O5P and a molecular weight of 292.31 g/mol. Its IUPAC name is ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate
PubChem CID14363306
Molecular FormulaC13H25O5P
Molecular Weight292.31 g/mol
Exact Mass292.14
IUPAC Nameethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate
SMILESCCOC(=O)/C(=C/C(C)C)CP(=O)(OCC)OCC
InChIInChI=1S/C13H25O5P/c1-6-16-13(14)12(9-11(4)5)10-19(15,17-7-2)18-8-3/h9,11H,6-8,10H2,1-5H3/b12-9+
InChIKeyISBVLVCREZJDBI-FMIVXFBMSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.40
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 (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate (CID 14363306) is ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate is CCOC(=O)/C(=C/C(C)C)CP(=O)(OCC)OCC.
What is the InChIKey of ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate?
The InChIKey is ISBVLVCREZJDBI-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H25O5P/c1-6-16-13(14)12(9-11(4)5)10-19(15,17-7-2)18-8-3/h9,11H,6-8,10H2,1-5H3/b12-9+.
What are the key properties of ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate?
ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate has a molecular weight of 292.31 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(diethoxyphosphorylmethyl)-4-methylpent-2-enoate is sourced from PubChem (CID 14363306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).