2-Chloro-3-diethoxyphosphorylbuta-1,3-diene

C8H14ClO3P — CID 12506595

IUPAC2-chloro-3-diethoxyphosphorylbuta-1,3-diene
SMILESCCOP(=O)(C(=C)C(=C)Cl)OCC
InChIInChI=1S/C8H14ClO3P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h3-6H2,1-2H3
InChIKeyROKOJUWORWQLJB-UHFFFAOYSA-N
MW224.62 g/mol
LogP1.90
Rot. Bonds6

About 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene

2-Chloro-3-diethoxyphosphorylbuta-1,3-diene (PubChem CID 12506595) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is 2-chloro-3-diethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name2-Chloro-3-diethoxyphosphorylbuta-1,3-diene
PubChem CID12506595
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name2-chloro-3-diethoxyphosphorylbuta-1,3-diene
SMILESCCOP(=O)(C(=C)C(=C)Cl)OCC
InChIInChI=1S/C8H14ClO3P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h3-6H2,1-2H3
InChIKeyROKOJUWORWQLJB-UHFFFAOYSA-N
XLogP1.90
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene?
The IUPAC name of 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene (CID 12506595) is 2-chloro-3-diethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene is CCOP(=O)(C(=C)C(=C)Cl)OCC.
What is the InChIKey of 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene?
The InChIKey is ROKOJUWORWQLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-5-11-13(10,12-6-2)8(4)7(3)9/h3-6H2,1-2H3.
What are the key properties of 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene?
2-Chloro-3-diethoxyphosphorylbuta-1,3-diene has a molecular weight of 224.62 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Chloro-3-diethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12506595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).