11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid

C15H30BrO5P — CID 59562089

IUPAC11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
SMILESCC(C)(Br)C(=O)OCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C15H30BrO5P/c1-15(2,16)14(17)21-12-10-8-6-4-3-5-7-9-11-13-22(18,19)20/h3-13H2,1-2H3,(H2,18,19,20)
InChIKeySBFNQWAMVLRANY-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.39
Rot. Bonds13

About 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid

11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid (PubChem CID 59562089) has the molecular formula C15H30BrO5P and a molecular weight of 401.28 g/mol. Its IUPAC name is 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid.

Molecular Properties

Compound Name11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
PubChem CID59562089
Molecular FormulaC15H30BrO5P
Molecular Weight401.28 g/mol
Exact Mass400.10
IUPAC Name11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
SMILESCC(C)(Br)C(=O)OCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C15H30BrO5P/c1-15(2,16)14(17)21-12-10-8-6-4-3-5-7-9-11-13-22(18,19)20/h3-13H2,1-2H3,(H2,18,19,20)
InChIKeySBFNQWAMVLRANY-UHFFFAOYSA-N
XLogP4.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.39
H-Bond Donors ≤ 52
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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Related Compounds

4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
CID 175569451
CID 175569451
(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
CID 90190255
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
6-(2-methylprop-2-enoyloxy)hexyl 2-bromo-2-methylpropanoate
CID 59782884
8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]octylphosphonic acid
CID 123132067
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
3-acetyloxypropylphosphonic acid
CID 21412700
5-phosphonopentylphosphonic acid
CID 2773804
9-ethoxynonylphosphonic acid
CID 102391475

Frequently Asked Questions

What is the IUPAC name of 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid?
The IUPAC name of 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid (CID 59562089) is 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid.
What is the SMILES notation for 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid?
The canonical SMILES for 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid is CC(C)(Br)C(=O)OCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid?
The InChIKey is SBFNQWAMVLRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrO5P/c1-15(2,16)14(17)21-12-10-8-6-4-3-5-7-9-11-13-22(18,19)20/h3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid?
11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid has a molecular weight of 401.28 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid is sourced from PubChem (CID 59562089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).