(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol

C8H16ClO4P — CID 13428124

IUPAC(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol
SMILESCCOP(=O)(OCC)/C(Cl)=C(\O)CC
InChIInChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h10H,4-6H2,1-3H3/b8-7-
InChIKeyNWVWBXRRAYYVGB-FPLPWBNLSA-N
MW242.64 g/mol
LogP3.63
Rot. Bonds6

About (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol

(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol (PubChem CID 13428124) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol.

Molecular Properties

Compound Name(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol
PubChem CID13428124
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol
SMILESCCOP(=O)(OCC)/C(Cl)=C(\O)CC
InChIInChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h10H,4-6H2,1-3H3/b8-7-
InChIKeyNWVWBXRRAYYVGB-FPLPWBNLSA-N
XLogP3.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 53.63
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)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol?
The IUPAC name of (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol (CID 13428124) is (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol.
What is the SMILES notation for (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol?
The canonical SMILES for (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol is CCOP(=O)(OCC)/C(Cl)=C(\O)CC.
What is the InChIKey of (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol?
The InChIKey is NWVWBXRRAYYVGB-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h10H,4-6H2,1-3H3/b8-7-.
What are the key properties of (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol?
(E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol has a molecular weight of 242.64 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-1-diethoxyphosphorylbut-1-en-2-ol is sourced from PubChem (CID 13428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).