[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate

C12H23Cl2O5P — CID 23418146

IUPAC[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate
SMILESCC(=O)OC(C(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C12H23Cl2O5P/c1-8(2)6-17-20(16,18-7-9(3)4)12(11(13)14)19-10(5)15/h8-9,11-12H,6-7H2,1-5H3
InChIKeyWCTNIVFQPFIHAD-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.22
Rot. Bonds9

About [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate

[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate (PubChem CID 23418146) has the molecular formula C12H23Cl2O5P and a molecular weight of 349.19 g/mol. Its IUPAC name is [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate.

Molecular Properties

Compound Name[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate
PubChem CID23418146
Molecular FormulaC12H23Cl2O5P
Molecular Weight349.19 g/mol
Exact Mass348.07
IUPAC Name[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate
SMILESCC(=O)OC(C(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C
InChIInChI=1S/C12H23Cl2O5P/c1-8(2)6-17-20(16,18-7-9(3)4)12(11(13)14)19-10(5)15/h8-9,11-12H,6-7H2,1-5H3
InChIKeyWCTNIVFQPFIHAD-UHFFFAOYSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate?
The IUPAC name of [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate (CID 23418146) is [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate.
What is the SMILES notation for [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate?
The canonical SMILES for [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate is CC(=O)OC(C(Cl)Cl)P(=O)(OCC(C)C)OCC(C)C.
What is the InChIKey of [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate?
The InChIKey is WCTNIVFQPFIHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl2O5P/c1-8(2)6-17-20(16,18-7-9(3)4)12(11(13)14)19-10(5)15/h8-9,11-12H,6-7H2,1-5H3.
What are the key properties of [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate?
[1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate has a molecular weight of 349.19 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-methylpropoxy)phosphoryl]-2,2-dichloroethyl] acetate is sourced from PubChem (CID 23418146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).