(E)-2-chloro-1-diethoxyphosphorylethenol

C6H12ClO4P — CID 23262907

IUPAC(E)-2-chloro-1-diethoxyphosphorylethenol
SMILESCCOP(=O)(OCC)/C(O)=C/Cl
InChIInChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(8)5-7/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyCBHVWQJJPSRHIP-AATRIKPKSA-N
MW214.58 g/mol
LogP2.85
Rot. Bonds5

About (E)-2-chloro-1-diethoxyphosphorylethenol

(E)-2-chloro-1-diethoxyphosphorylethenol (PubChem CID 23262907) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is (E)-2-chloro-1-diethoxyphosphorylethenol.

Molecular Properties

Compound Name(E)-2-chloro-1-diethoxyphosphorylethenol
PubChem CID23262907
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name(E)-2-chloro-1-diethoxyphosphorylethenol
SMILESCCOP(=O)(OCC)/C(O)=C/Cl
InChIInChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(8)5-7/h5,8H,3-4H2,1-2H3/b6-5+
InChIKeyCBHVWQJJPSRHIP-AATRIKPKSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-2-chloro-1-diethoxyphosphorylethenol?
The IUPAC name of (E)-2-chloro-1-diethoxyphosphorylethenol (CID 23262907) is (E)-2-chloro-1-diethoxyphosphorylethenol.
What is the SMILES notation for (E)-2-chloro-1-diethoxyphosphorylethenol?
The canonical SMILES for (E)-2-chloro-1-diethoxyphosphorylethenol is CCOP(=O)(OCC)/C(O)=C/Cl.
What is the InChIKey of (E)-2-chloro-1-diethoxyphosphorylethenol?
The InChIKey is CBHVWQJJPSRHIP-AATRIKPKSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(8)5-7/h5,8H,3-4H2,1-2H3/b6-5+.
What are the key properties of (E)-2-chloro-1-diethoxyphosphorylethenol?
(E)-2-chloro-1-diethoxyphosphorylethenol has a molecular weight of 214.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-1-diethoxyphosphorylethenol is sourced from PubChem (CID 23262907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).