3,3-dimethylbutylphosphonic acid

C6H15O3P — CID 15402429

IUPAC3,3-dimethylbutylphosphonic acid
SMILESCC(C)(C)CCP(=O)(O)O
InChIInChI=1S/C6H15O3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H2,7,8,9)
InChIKeyBJWNRQMDECXKTE-UHFFFAOYSA-N
MW166.16 g/mol
LogP1.60
Rot. Bonds2

About 3,3-dimethylbutylphosphonic acid

3,3-dimethylbutylphosphonic acid (PubChem CID 15402429) has the molecular formula C6H15O3P and a molecular weight of 166.16 g/mol. Its IUPAC name is 3,3-dimethylbutylphosphonic acid.

Molecular Properties

Compound Name3,3-dimethylbutylphosphonic acid
PubChem CID15402429
Molecular FormulaC6H15O3P
Molecular Weight166.16 g/mol
Exact Mass166.08
IUPAC Name3,3-dimethylbutylphosphonic acid
SMILESCC(C)(C)CCP(=O)(O)O
InChIInChI=1S/C6H15O3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H2,7,8,9)
InChIKeyBJWNRQMDECXKTE-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-methyl-4-phosphonobutanoic acid chloride
CID 53313139
(3-bromo-3-ethylpentyl)phosphonic acid
CID 57375154
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
2-amino-3-fluoro-2,3-dimethyl-5-phosphonopentanoic acid
CID 158798368
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-phosphonodecyl)phosphonic acid
CID 155293680
butylphosphonic acid;neodymium
CID 134499527
[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid
CID 70361091
[3-cyano-3,3-bis(trimethylsilyl)propyl]phosphonic acid
CID 57147942
2-(ethylamino)ethylphosphonic acid
CID 12557409
potassium;butylphosphonic acid;hydride
CID 174388690
[4-methyl-4-(prop-2-enoylamino)pentyl]phosphonic acid
CID 87404848

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutylphosphonic acid?
The IUPAC name of 3,3-dimethylbutylphosphonic acid (CID 15402429) is 3,3-dimethylbutylphosphonic acid.
What is the SMILES notation for 3,3-dimethylbutylphosphonic acid?
The canonical SMILES for 3,3-dimethylbutylphosphonic acid is CC(C)(C)CCP(=O)(O)O.
What is the InChIKey of 3,3-dimethylbutylphosphonic acid?
The InChIKey is BJWNRQMDECXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H2,7,8,9).
What are the key properties of 3,3-dimethylbutylphosphonic acid?
3,3-dimethylbutylphosphonic acid has a molecular weight of 166.16 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutylphosphonic acid is sourced from PubChem (CID 15402429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).