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

C8H14ClO3P — CID 71321946

IUPAC2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESCC=C(C)C(Cl)=CP(=O)(OC)OC
InChIInChI=1S/C8H14ClO3P/c1-5-7(2)8(9)6-13(10,11-3)12-4/h5-6H,1-4H3
InChIKeyJISCYJOWXTYTLD-UHFFFAOYSA-N
MW224.62 g/mol
LogP3.52
Rot. Bonds4

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

2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene (PubChem CID 71321946) has the molecular formula C8H14ClO3P and a molecular weight of 224.62 g/mol. Its IUPAC name is 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene
PubChem CID71321946
Molecular FormulaC8H14ClO3P
Molecular Weight224.62 g/mol
Exact Mass224.04
IUPAC Name2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene
SMILESCC=C(C)C(Cl)=CP(=O)(OC)OC
InChIInChI=1S/C8H14ClO3P/c1-5-7(2)8(9)6-13(10,11-3)12-4/h5-6H,1-4H3
InChIKeyJISCYJOWXTYTLD-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 53.52
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-methylpenta-1,3-diene?
The IUPAC name of 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene (CID 71321946) is 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene.
What is the SMILES notation for 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
The canonical SMILES for 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene is CC=C(C)C(Cl)=CP(=O)(OC)OC.
What is the InChIKey of 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
The InChIKey is JISCYJOWXTYTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClO3P/c1-5-7(2)8(9)6-13(10,11-3)12-4/h5-6H,1-4H3.
What are the key properties of 2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene?
2-chloro-1-dimethoxyphosphoryl-3-methylpenta-1,3-diene has a molecular weight of 224.62 g/mol, XLogP of 3.52, 4 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-methylpenta-1,3-diene is sourced from PubChem (CID 71321946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).