3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid

C18H39O3P — CID 57284798

IUPAC3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid
SMILESCC(CCOP(=O)(O)CCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H39O3P/c1-15(13-17(3,4)5)9-11-21-22(19,20)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)
InChIKeyMDBAYLHAMIKGSV-UHFFFAOYSA-N
MW334.48 g/mol
LogP6.11
Rot. Bonds9

About 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid

3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid (PubChem CID 57284798) has the molecular formula C18H39O3P and a molecular weight of 334.48 g/mol. Its IUPAC name is 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid.

Molecular Properties

Compound Name3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid
PubChem CID57284798
Molecular FormulaC18H39O3P
Molecular Weight334.48 g/mol
Exact Mass334.26
IUPAC Name3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid
SMILESCC(CCOP(=O)(O)CCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H39O3P/c1-15(13-17(3,4)5)9-11-21-22(19,20)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)
InChIKeyMDBAYLHAMIKGSV-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethoxy(2,4,4-trimethylpentyl)phosphinic acid
CID 87604919
phenyl bis(3,5,5-trimethylhexyl) phosphate
CID 18412862
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
CID 141134456
2-(3,5,5-trimethylhexoxy)ethanol
CID 54373855
2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol
CID 545734
3,5,5-trimethyl-1-phosphorosooxyhexane
CID 18724905
1-ethoxy-3,5,5-trimethylhexane
CID 22002848
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
CID 138626060
2,2,4,8,10,10-hexamethylundecane
CID 54023173
(4-methoxy-3-methylbutyl) propan-2-yl hydrogen phosphate
CID 129147562

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid?
The IUPAC name of 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid (CID 57284798) is 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid.
What is the SMILES notation for 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid?
The canonical SMILES for 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid is CC(CCOP(=O)(O)CCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid?
The InChIKey is MDBAYLHAMIKGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O3P/c1-15(13-17(3,4)5)9-11-21-22(19,20)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20).
What are the key properties of 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid?
3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid has a molecular weight of 334.48 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethylhexoxy(3,5,5-trimethylhexyl)phosphinic acid is sourced from PubChem (CID 57284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).