bis[(2S)-2,4,4-trimethylpentyl]phosphinate

C16H34O2P- — CID 86306261

IUPACbis[(2S)-2,4,4-trimethylpentyl]phosphinate
SMILESC[C@@H](CC(C)(C)C)CP(=O)([O-])C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)/p-1/t13-,14-/m0/s1
InChIKeyQUXFOKCUIZCKGS-KBPBESRZSA-M
MW289.42 g/mol
LogP4.77
Rot. Bonds6

About bis[(2S)-2,4,4-trimethylpentyl]phosphinate

bis[(2S)-2,4,4-trimethylpentyl]phosphinate (PubChem CID 86306261) has the molecular formula C16H34O2P- and a molecular weight of 289.42 g/mol. Its IUPAC name is bis[(2S)-2,4,4-trimethylpentyl]phosphinate.

Molecular Properties

Compound Namebis[(2S)-2,4,4-trimethylpentyl]phosphinate
PubChem CID86306261
Molecular FormulaC16H34O2P-
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Namebis[(2S)-2,4,4-trimethylpentyl]phosphinate
SMILESC[C@@H](CC(C)(C)C)CP(=O)([O-])C[C@@H](C)CC(C)(C)C
InChIInChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)/p-1/t13-,14-/m0/s1
InChIKeyQUXFOKCUIZCKGS-KBPBESRZSA-M
XLogP4.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
CID 87080900
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
ethoxy(2,4,4-trimethylpentyl)phosphinic acid
CID 87604919
zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
2,2,4,8,10,10-hexamethylundecane
CID 54023173
methane;2,2,4-trimethylhexane
CID 159659116
(4S)-2,4,6,6-tetramethylheptan-2-amine
CID 167006603
azane;2,2,4-trimethylhexane
CID 87634842
bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 118952390
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
[tert-butyl(2,4,4-trimethylpentyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 22183774
CID 5484103
CID 5484103

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2,4,4-trimethylpentyl]phosphinate?
The IUPAC name of bis[(2S)-2,4,4-trimethylpentyl]phosphinate (CID 86306261) is bis[(2S)-2,4,4-trimethylpentyl]phosphinate.
What is the SMILES notation for bis[(2S)-2,4,4-trimethylpentyl]phosphinate?
The canonical SMILES for bis[(2S)-2,4,4-trimethylpentyl]phosphinate is C[C@@H](CC(C)(C)C)CP(=O)([O-])C[C@@H](C)CC(C)(C)C.
What is the InChIKey of bis[(2S)-2,4,4-trimethylpentyl]phosphinate?
The InChIKey is QUXFOKCUIZCKGS-KBPBESRZSA-M. The full InChI is InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)/p-1/t13-,14-/m0/s1.
What are the key properties of bis[(2S)-2,4,4-trimethylpentyl]phosphinate?
bis[(2S)-2,4,4-trimethylpentyl]phosphinate has a molecular weight of 289.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2,4,4-trimethylpentyl]phosphinate is sourced from PubChem (CID 86306261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).