2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane

C8H18BrO3P — CID 14869914

IUPAC2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(C)Br
InChIInChI=1S/C8H18BrO3P/c1-6(2)11-13(10,8(5)9)12-7(3)4/h6-8H,1-5H3
InChIKeyORELKOSOHGPJTP-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.77
Rot. Bonds5

About 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane

2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane (PubChem CID 14869914) has the molecular formula C8H18BrO3P and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane.

Molecular Properties

Compound Name2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane
PubChem CID14869914
Molecular FormulaC8H18BrO3P
Molecular Weight273.11 g/mol
Exact Mass272.02
IUPAC Name2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(OC(C)C)C(C)Br
InChIInChI=1S/C8H18BrO3P/c1-6(2)11-13(10,8(5)9)12-7(3)4/h6-8H,1-5H3
InChIKeyORELKOSOHGPJTP-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane?
The IUPAC name of 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane (CID 14869914) is 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane.
What is the SMILES notation for 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane?
The canonical SMILES for 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane is CC(C)OP(=O)(OC(C)C)C(C)Br.
What is the InChIKey of 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane?
The InChIKey is ORELKOSOHGPJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrO3P/c1-6(2)11-13(10,8(5)9)12-7(3)4/h6-8H,1-5H3.
What are the key properties of 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane?
2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane has a molecular weight of 273.11 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromoethyl(propan-2-yloxy)phosphoryl]oxypropane is sourced from PubChem (CID 14869914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).