tert-butyl(5,5-dimethylhexoxy)phosphinic acid

C12H27O3P — CID 171719302

IUPACtert-butyl(5,5-dimethylhexoxy)phosphinic acid
SMILESCC(C)(C)CCCCOP(=O)(O)C(C)(C)C
InChIInChI=1S/C12H27O3P/c1-11(2,3)9-7-8-10-15-16(13,14)12(4,5)6/h7-10H2,1-6H3,(H,13,14)
InChIKeyMXKXIDVFUMDXGA-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl(5,5-dimethylhexoxy)phosphinic acid

tert-butyl(5,5-dimethylhexoxy)phosphinic acid (PubChem CID 171719302) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is tert-butyl(5,5-dimethylhexoxy)phosphinic acid.

Molecular Properties

Compound Nametert-butyl(5,5-dimethylhexoxy)phosphinic acid
PubChem CID171719302
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Nametert-butyl(5,5-dimethylhexoxy)phosphinic acid
SMILESCC(C)(C)CCCCOP(=O)(O)C(C)(C)C
InChIInChI=1S/C12H27O3P/c1-11(2,3)9-7-8-10-15-16(13,14)12(4,5)6/h7-10H2,1-6H3,(H,13,14)
InChIKeyMXKXIDVFUMDXGA-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butoxy(tert-butyl)phosphinic acid
CID 15271226
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
CID 158363814
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
tert-butyl-[6-(tetradecanoylamino)hexoxy]phosphinic acid
CID 170389736
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
6,6-dimethylheptyl nitrate
CID 58979754
tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid
CID 130398403
6,6-dimethylheptyl hydrogen carbonate
CID 129150337
phosphono 7,7-dimethyloctanoate
CID 87552057
6,6,6-trifluorohexyl dihydrogen phosphate
CID 87919212
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404

Frequently Asked Questions

What is the IUPAC name of tert-butyl(5,5-dimethylhexoxy)phosphinic acid?
The IUPAC name of tert-butyl(5,5-dimethylhexoxy)phosphinic acid (CID 171719302) is tert-butyl(5,5-dimethylhexoxy)phosphinic acid.
What is the SMILES notation for tert-butyl(5,5-dimethylhexoxy)phosphinic acid?
The canonical SMILES for tert-butyl(5,5-dimethylhexoxy)phosphinic acid is CC(C)(C)CCCCOP(=O)(O)C(C)(C)C.
What is the InChIKey of tert-butyl(5,5-dimethylhexoxy)phosphinic acid?
The InChIKey is MXKXIDVFUMDXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-11(2,3)9-7-8-10-15-16(13,14)12(4,5)6/h7-10H2,1-6H3,(H,13,14).
What are the key properties of tert-butyl(5,5-dimethylhexoxy)phosphinic acid?
tert-butyl(5,5-dimethylhexoxy)phosphinic acid has a molecular weight of 250.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(5,5-dimethylhexoxy)phosphinic acid is sourced from PubChem (CID 171719302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).