(3-bromo-3-ethylpentyl)phosphonic acid

C7H16BrO3P — CID 57375154

IUPAC(3-bromo-3-ethylpentyl)phosphonic acid
SMILESCCC(Br)(CC)CCP(=O)(O)O
InChIInChI=1S/C7H16BrO3P/c1-3-7(8,4-2)5-6-12(9,10)11/h3-6H2,1-2H3,(H2,9,10,11)
InChIKeyFRNRKMIYGDFBMH-UHFFFAOYSA-N
MW259.08 g/mol
LogP2.51
Rot. Bonds5

About (3-bromo-3-ethylpentyl)phosphonic acid

(3-bromo-3-ethylpentyl)phosphonic acid (PubChem CID 57375154) has the molecular formula C7H16BrO3P and a molecular weight of 259.08 g/mol. Its IUPAC name is (3-bromo-3-ethylpentyl)phosphonic acid.

Molecular Properties

Compound Name(3-bromo-3-ethylpentyl)phosphonic acid
PubChem CID57375154
Molecular FormulaC7H16BrO3P
Molecular Weight259.08 g/mol
Exact Mass258.00
IUPAC Name(3-bromo-3-ethylpentyl)phosphonic acid
SMILESCCC(Br)(CC)CCP(=O)(O)O
InChIInChI=1S/C7H16BrO3P/c1-3-7(8,4-2)5-6-12(9,10)11/h3-6H2,1-2H3,(H2,9,10,11)
InChIKeyFRNRKMIYGDFBMH-UHFFFAOYSA-N
XLogP2.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (3-bromo-3-ethylpentyl)phosphonic acid?
The IUPAC name of (3-bromo-3-ethylpentyl)phosphonic acid (CID 57375154) is (3-bromo-3-ethylpentyl)phosphonic acid.
What is the SMILES notation for (3-bromo-3-ethylpentyl)phosphonic acid?
The canonical SMILES for (3-bromo-3-ethylpentyl)phosphonic acid is CCC(Br)(CC)CCP(=O)(O)O.
What is the InChIKey of (3-bromo-3-ethylpentyl)phosphonic acid?
The InChIKey is FRNRKMIYGDFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrO3P/c1-3-7(8,4-2)5-6-12(9,10)11/h3-6H2,1-2H3,(H2,9,10,11).
What are the key properties of (3-bromo-3-ethylpentyl)phosphonic acid?
(3-bromo-3-ethylpentyl)phosphonic acid has a molecular weight of 259.08 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-3-ethylpentyl)phosphonic acid is sourced from PubChem (CID 57375154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).