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

C6H10ClO3P — CID 15564798

IUPAC(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h4-5H,1H2,2-3H3/b6-5+
InChIKeyJLMZFJGMIBABJQ-AATRIKPKSA-N
MW196.57 g/mol
LogP2.74
Rot. Bonds4

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

(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene (PubChem CID 15564798) has the molecular formula C6H10ClO3P and a molecular weight of 196.57 g/mol. Its IUPAC name is (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene
PubChem CID15564798
Molecular FormulaC6H10ClO3P
Molecular Weight196.57 g/mol
Exact Mass196.01
IUPAC Name(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene
SMILESC=C/C(=C\Cl)P(=O)(OC)OC
InChIInChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h4-5H,1H2,2-3H3/b6-5+
InChIKeyJLMZFJGMIBABJQ-AATRIKPKSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.57
LogP ≤ 52.74
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-chloro-2-dimethoxyphosphorylbuta-1,3-diene?
The IUPAC name of (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene (CID 15564798) is (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene?
The canonical SMILES for (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene is C=C/C(=C\Cl)P(=O)(OC)OC.
What is the InChIKey of (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene?
The InChIKey is JLMZFJGMIBABJQ-AATRIKPKSA-N. The full InChI is InChI=1S/C6H10ClO3P/c1-4-6(5-7)11(8,9-2)10-3/h4-5H,1H2,2-3H3/b6-5+.
What are the key properties of (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene?
(1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene has a molecular weight of 196.57 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-chloro-2-dimethoxyphosphorylbuta-1,3-diene is sourced from PubChem (CID 15564798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).