4-chloro-1-diethoxyphosphorylbuta-1,2-diene

C8H14ClO3P — CID 134836676

IUPAC4-chloro-1-diethoxyphosphorylbuta-1,2-diene
SMILESCCOP(=O)(C=C=CCCl)OCC
InChIInChI=1S/C8H14ClO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5,8H,3-4,7H2,1-2H3
InChIKeyMYRPVWPFCVMKRL-UHFFFAOYSA-N
MW224.62 g/mol
LogP3.16
Rot. Bonds6

About 4-chloro-1-diethoxyphosphorylbuta-1,2-diene

4-chloro-1-diethoxyphosphorylbuta-1,2-diene (PubChem CID 134836676) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is 4-chloro-1-diethoxyphosphorylbuta-1,2-diene.

Molecular Properties

Compound Name4-chloro-1-diethoxyphosphorylbuta-1,2-diene
PubChem CID134836676
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name4-chloro-1-diethoxyphosphorylbuta-1,2-diene
SMILESCCOP(=O)(C=C=CCCl)OCC
InChIInChI=1S/C8H14ClO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5,8H,3-4,7H2,1-2H3
InChIKeyMYRPVWPFCVMKRL-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-diethoxyphosphorylbuta-1,2-diene?
The IUPAC name of 4-chloro-1-diethoxyphosphorylbuta-1,2-diene (CID 134836676) is 4-chloro-1-diethoxyphosphorylbuta-1,2-diene.
What is the SMILES notation for 4-chloro-1-diethoxyphosphorylbuta-1,2-diene?
The canonical SMILES for 4-chloro-1-diethoxyphosphorylbuta-1,2-diene is CCOP(=O)(C=C=CCCl)OCC.
What is the InChIKey of 4-chloro-1-diethoxyphosphorylbuta-1,2-diene?
The InChIKey is MYRPVWPFCVMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5,8H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-1-diethoxyphosphorylbuta-1,2-diene?
4-chloro-1-diethoxyphosphorylbuta-1,2-diene has a molecular weight of 224.62 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-diethoxyphosphorylbuta-1,2-diene is sourced from PubChem (CID 134836676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).