(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene

C6H9Cl2O3P — CID 12691472

IUPAC(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3/b6-4+
InChIKeyAJBFTFGMXLMQDG-GQCTYLIASA-N
MW231.01 g/mol
LogP3.31
Rot. Bonds4

About (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene

(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene (PubChem CID 12691472) has the molecular formula C6H9Cl2O3P and a molecular weight of 231.01 g/mol. Its IUPAC name is (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
PubChem CID12691472
Molecular FormulaC6H9Cl2O3P
Molecular Weight231.01 g/mol
Exact Mass229.97
IUPAC Name(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C(/C(Cl)=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3/b6-4+
InChIKeyAJBFTFGMXLMQDG-GQCTYLIASA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 53.31
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 (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The IUPAC name of (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene (CID 12691472) is (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene is C=C(/C(Cl)=C\Cl)P(=O)(OC)OC.
What is the InChIKey of (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
The InChIKey is AJBFTFGMXLMQDG-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9Cl2O3P/c1-5(6(8)4-7)12(9,10-2)11-3/h4H,1H2,2-3H3/b6-4+.
What are the key properties of (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene?
(1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene has a molecular weight of 231.01 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1,2-dichloro-3-dimethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 12691472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).