(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene

C8H12ClO3P — CID 10822947

IUPAC(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene
SMILESC#CP(=O)(OCC)OC/C=C/CCl
InChIInChI=1S/C8H12ClO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h2,5-6H,3,7-8H2,1H3/b6-5+
InChIKeyXWTFQFFZSWBLOT-AATRIKPKSA-N
MW222.61 g/mol
LogP2.62
Rot. Bonds6

About (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene

(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene (PubChem CID 10822947) has the molecular formula C8H12ClO3P and a molecular weight of 222.61 g/mol. Its IUPAC name is (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene
PubChem CID10822947
Molecular FormulaC8H12ClO3P
Molecular Weight222.61 g/mol
Exact Mass222.02
IUPAC Name(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene
SMILESC#CP(=O)(OCC)OC/C=C/CCl
InChIInChI=1S/C8H12ClO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h2,5-6H,3,7-8H2,1H3/b6-5+
InChIKeyXWTFQFFZSWBLOT-AATRIKPKSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.61
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene?
The IUPAC name of (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene (CID 10822947) is (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene.
What is the SMILES notation for (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene?
The canonical SMILES for (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene is C#CP(=O)(OCC)OC/C=C/CCl.
What is the InChIKey of (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene?
The InChIKey is XWTFQFFZSWBLOT-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12ClO3P/c1-3-11-13(10,4-2)12-8-6-5-7-9/h2,5-6H,3,7-8H2,1H3/b6-5+.
What are the key properties of (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene?
(E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene has a molecular weight of 222.61 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-[ethoxy(ethynyl)phosphoryl]oxybut-2-ene is sourced from PubChem (CID 10822947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).