diethyl (E)-5-diethoxyphosphorylhex-2-enedioate

C14H25O7P — CID 24766718

IUPACdiethyl (E)-5-diethoxyphosphorylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H25O7P/c1-5-18-13(15)11-9-10-12(14(16)19-6-2)22(17,20-7-3)21-8-4/h9,11-12H,5-8,10H2,1-4H3/b11-9+
InChIKeyKKUWHFFHRXYPNE-PKNBQFBNSA-N
MW336.32 g/mol
LogP2.69
Rot. Bonds11

About diethyl (E)-5-diethoxyphosphorylhex-2-enedioate

diethyl (E)-5-diethoxyphosphorylhex-2-enedioate (PubChem CID 24766718) has the molecular formula C14H25O7P and a molecular weight of 336.32 g/mol. Its IUPAC name is diethyl (E)-5-diethoxyphosphorylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-5-diethoxyphosphorylhex-2-enedioate
PubChem CID24766718
Molecular FormulaC14H25O7P
Molecular Weight336.32 g/mol
Exact Mass336.13
IUPAC Namediethyl (E)-5-diethoxyphosphorylhex-2-enedioate
SMILESCCOC(=O)/C=C/CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C14H25O7P/c1-5-18-13(15)11-9-10-12(14(16)19-6-2)22(17,20-7-3)21-8-4/h9,11-12H,5-8,10H2,1-4H3/b11-9+
InChIKeyKKUWHFFHRXYPNE-PKNBQFBNSA-N
XLogP2.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl (E)-5-diethoxyphosphorylhex-2-enedioate?
The IUPAC name of diethyl (E)-5-diethoxyphosphorylhex-2-enedioate (CID 24766718) is diethyl (E)-5-diethoxyphosphorylhex-2-enedioate.
What is the SMILES notation for diethyl (E)-5-diethoxyphosphorylhex-2-enedioate?
The canonical SMILES for diethyl (E)-5-diethoxyphosphorylhex-2-enedioate is CCOC(=O)/C=C/CC(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl (E)-5-diethoxyphosphorylhex-2-enedioate?
The InChIKey is KKUWHFFHRXYPNE-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H25O7P/c1-5-18-13(15)11-9-10-12(14(16)19-6-2)22(17,20-7-3)21-8-4/h9,11-12H,5-8,10H2,1-4H3/b11-9+.
What are the key properties of diethyl (E)-5-diethoxyphosphorylhex-2-enedioate?
diethyl (E)-5-diethoxyphosphorylhex-2-enedioate has a molecular weight of 336.32 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-5-diethoxyphosphorylhex-2-enedioate is sourced from PubChem (CID 24766718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).