(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium

C10H21O6P2+ — CID 87575425

IUPAC(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium
SMILESCCOP(=O)(OCC)C(O[P+](=O)O)=C(CC)CC
InChIInChI=1S/C10H20O6P2/c1-5-9(6-2)10(16-17(11)12)18(13,14-7-3)15-8-4/h5-8H2,1-4H3/p+1
InChIKeyULAVVLXXPKNDMF-UHFFFAOYSA-O
MW299.22 g/mol
LogP3.95
Rot. Bonds9

About (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium

(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium (PubChem CID 87575425) has the molecular formula C10H21O6P2+ and a molecular weight of 299.22 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium
PubChem CID87575425
Molecular FormulaC10H21O6P2+
Molecular Weight299.22 g/mol
Exact Mass299.08
IUPAC Name(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium
SMILESCCOP(=O)(OCC)C(O[P+](=O)O)=C(CC)CC
InChIInChI=1S/C10H20O6P2/c1-5-9(6-2)10(16-17(11)12)18(13,14-7-3)15-8-4/h5-8H2,1-4H3/p+1
InChIKeyULAVVLXXPKNDMF-UHFFFAOYSA-O
XLogP3.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium?
The IUPAC name of (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium (CID 87575425) is (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium.
What is the SMILES notation for (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium?
The canonical SMILES for (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium is CCOP(=O)(OCC)C(O[P+](=O)O)=C(CC)CC.
What is the InChIKey of (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium?
The InChIKey is ULAVVLXXPKNDMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20O6P2/c1-5-9(6-2)10(16-17(11)12)18(13,14-7-3)15-8-4/h5-8H2,1-4H3/p+1.
What are the key properties of (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium?
(1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium has a molecular weight of 299.22 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2-ethylbut-1-enoxy)-hydroxy-oxophosphanium is sourced from PubChem (CID 87575425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).