(E)-1-dimethoxyphosphorylbut-2-en-1-ol

C6H13O4P — CID 5470785

IUPAC(E)-1-dimethoxyphosphorylbut-2-en-1-ol
SMILESC/C=C/C(O)P(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-7H,1-3H3/b5-4+
InChIKeyZTFCKDGCKRVFED-SNAWJCMRSA-N
MW180.14 g/mol
LogP1.37
Rot. Bonds4

About (E)-1-dimethoxyphosphorylbut-2-en-1-ol

(E)-1-dimethoxyphosphorylbut-2-en-1-ol (PubChem CID 5470785) has the molecular formula C6H13O4P and a molecular weight of 180.14 g/mol. Its IUPAC name is (E)-1-dimethoxyphosphorylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-dimethoxyphosphorylbut-2-en-1-ol
PubChem CID5470785
Molecular FormulaC6H13O4P
Molecular Weight180.14 g/mol
Exact Mass180.06
IUPAC Name(E)-1-dimethoxyphosphorylbut-2-en-1-ol
SMILESC/C=C/C(O)P(=O)(OC)OC
InChIInChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-7H,1-3H3/b5-4+
InChIKeyZTFCKDGCKRVFED-SNAWJCMRSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-dimethoxyphosphorylbut-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-dimethoxyphosphorylbut-2-en-1-ol?
The IUPAC name of (E)-1-dimethoxyphosphorylbut-2-en-1-ol (CID 5470785) is (E)-1-dimethoxyphosphorylbut-2-en-1-ol.
What is the SMILES notation for (E)-1-dimethoxyphosphorylbut-2-en-1-ol?
The canonical SMILES for (E)-1-dimethoxyphosphorylbut-2-en-1-ol is C/C=C/C(O)P(=O)(OC)OC.
What is the InChIKey of (E)-1-dimethoxyphosphorylbut-2-en-1-ol?
The InChIKey is ZTFCKDGCKRVFED-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13O4P/c1-4-5-6(7)11(8,9-2)10-3/h4-7H,1-3H3/b5-4+.
What are the key properties of (E)-1-dimethoxyphosphorylbut-2-en-1-ol?
(E)-1-dimethoxyphosphorylbut-2-en-1-ol has a molecular weight of 180.14 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-dimethoxyphosphorylbut-2-en-1-ol is sourced from PubChem (CID 5470785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).