2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene

C9H16ClO3P — CID 71321948

IUPAC2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene
SMILESCC=C(CC)C(Cl)=CP(=O)(OC)OC
InChIInChI=1S/C9H16ClO3P/c1-5-8(6-2)9(10)7-14(11,12-3)13-4/h5,7H,6H2,1-4H3
InChIKeyWZMAQCDFMOPDRF-UHFFFAOYSA-N
MW238.65 g/mol
LogP3.91
Rot. Bonds5

About 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene

2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene (PubChem CID 71321948) has the molecular formula C9H16ClO3P and a molecular weight of 238.65 g/mol. Its IUPAC name is 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene
PubChem CID71321948
Molecular FormulaC9H16ClO3P
Molecular Weight238.65 g/mol
Exact Mass238.05
IUPAC Name2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene
SMILESCC=C(CC)C(Cl)=CP(=O)(OC)OC
InChIInChI=1S/C9H16ClO3P/c1-5-8(6-2)9(10)7-14(11,12-3)13-4/h5,7H,6H2,1-4H3
InChIKeyWZMAQCDFMOPDRF-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 53.91
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-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene?
The IUPAC name of 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene (CID 71321948) is 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene.
What is the SMILES notation for 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene?
The canonical SMILES for 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene is CC=C(CC)C(Cl)=CP(=O)(OC)OC.
What is the InChIKey of 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene?
The InChIKey is WZMAQCDFMOPDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClO3P/c1-5-8(6-2)9(10)7-14(11,12-3)13-4/h5,7H,6H2,1-4H3.
What are the key properties of 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene?
2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene has a molecular weight of 238.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-dimethoxyphosphoryl-3-ethylpenta-1,3-diene is sourced from PubChem (CID 71321948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).