1-bromo-5-diethoxyphosphorylpentane

C9H20BrO3P — CID 10924159

IUPAC1-bromo-5-diethoxyphosphorylpentane
SMILESCCOP(=O)(CCCCCBr)OCC
InChIInChI=1S/C9H20BrO3P/c1-3-12-14(11,13-4-2)9-7-5-6-8-10/h3-9H2,1-2H3
InChIKeyGSSVPYDPBHEDBM-UHFFFAOYSA-N
MW287.13 g/mol
LogP3.82
Rot. Bonds9

About 1-bromo-5-diethoxyphosphorylpentane

1-bromo-5-diethoxyphosphorylpentane (PubChem CID 10924159) has the molecular formula C9H20BrO3P and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-bromo-5-diethoxyphosphorylpentane.

Molecular Properties

Compound Name1-bromo-5-diethoxyphosphorylpentane
PubChem CID10924159
Molecular FormulaC9H20BrO3P
Molecular Weight287.13 g/mol
Exact Mass286.03
IUPAC Name1-bromo-5-diethoxyphosphorylpentane
SMILESCCOP(=O)(CCCCCBr)OCC
InChIInChI=1S/C9H20BrO3P/c1-3-12-14(11,13-4-2)9-7-5-6-8-10/h3-9H2,1-2H3
InChIKeyGSSVPYDPBHEDBM-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromo-5-diethoxyphosphorylpentane?
The IUPAC name of 1-bromo-5-diethoxyphosphorylpentane (CID 10924159) is 1-bromo-5-diethoxyphosphorylpentane.
What is the SMILES notation for 1-bromo-5-diethoxyphosphorylpentane?
The canonical SMILES for 1-bromo-5-diethoxyphosphorylpentane is CCOP(=O)(CCCCCBr)OCC.
What is the InChIKey of 1-bromo-5-diethoxyphosphorylpentane?
The InChIKey is GSSVPYDPBHEDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrO3P/c1-3-12-14(11,13-4-2)9-7-5-6-8-10/h3-9H2,1-2H3.
What are the key properties of 1-bromo-5-diethoxyphosphorylpentane?
1-bromo-5-diethoxyphosphorylpentane has a molecular weight of 287.13 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-diethoxyphosphorylpentane is sourced from PubChem (CID 10924159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).