tris(5-hydroxy-3,3-dimethylpentyl) phosphate

C21H45O7P — CID 139533089

IUPACtris(5-hydroxy-3,3-dimethylpentyl) phosphate
SMILESCC(C)(CCO)CCOP(=O)(OCCC(C)(C)CCO)OCCC(C)(C)CCO
InChIInChI=1S/C21H45O7P/c1-19(2,7-13-22)10-16-26-29(25,27-17-11-20(3,4)8-14-23)28-18-12-21(5,6)9-15-24/h22-24H,7-18H2,1-6H3
InChIKeyYXJYSFCVSCUEEH-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.54
Rot. Bonds18

About tris(5-hydroxy-3,3-dimethylpentyl) phosphate

tris(5-hydroxy-3,3-dimethylpentyl) phosphate (PubChem CID 139533089) has the molecular formula C21H45O7P and a molecular weight of 440.56 g/mol. Its IUPAC name is tris(5-hydroxy-3,3-dimethylpentyl) phosphate.

Molecular Properties

Compound Nametris(5-hydroxy-3,3-dimethylpentyl) phosphate
PubChem CID139533089
Molecular FormulaC21H45O7P
Molecular Weight440.56 g/mol
Exact Mass440.29
IUPAC Nametris(5-hydroxy-3,3-dimethylpentyl) phosphate
SMILESCC(C)(CCO)CCOP(=O)(OCCC(C)(C)CCO)OCCC(C)(C)CCO
InChIInChI=1S/C21H45O7P/c1-19(2,7-13-22)10-16-26-29(25,27-17-11-20(3,4)8-14-23)28-18-12-21(5,6)9-15-24/h22-24H,7-18H2,1-6H3
InChIKeyYXJYSFCVSCUEEH-UHFFFAOYSA-N
XLogP4.54
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
1-dichlorophosphoryloxy-3,3-dimethylpentane
CID 88829328
5-chloro-3,3-dimethylpentan-1-ol
CID 139625644
[1-(1-hydroxy-3-methylhexan-3-yl)oxy-3-methylpentan-3-yl] dimethyl phosphate
CID 123254955
2-hydroxyethyl ditridecyl phosphate
CID 86141691
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
6-amino-3,3-dimethylhexan-1-ol
CID 134232147
decyl 2-hydroxyethyl propyl phosphate
CID 151935129
(3-dipentoxyphosphoryloxy-2,2-dimethylpropyl) dipentyl phosphate
CID 87867305
tris(3,3,6,6,6-pentafluorohexyl) phosphate
CID 139789248
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
CID 23431441

Frequently Asked Questions

What is the IUPAC name of tris(5-hydroxy-3,3-dimethylpentyl) phosphate?
The IUPAC name of tris(5-hydroxy-3,3-dimethylpentyl) phosphate (CID 139533089) is tris(5-hydroxy-3,3-dimethylpentyl) phosphate.
What is the SMILES notation for tris(5-hydroxy-3,3-dimethylpentyl) phosphate?
The canonical SMILES for tris(5-hydroxy-3,3-dimethylpentyl) phosphate is CC(C)(CCO)CCOP(=O)(OCCC(C)(C)CCO)OCCC(C)(C)CCO.
What is the InChIKey of tris(5-hydroxy-3,3-dimethylpentyl) phosphate?
The InChIKey is YXJYSFCVSCUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O7P/c1-19(2,7-13-22)10-16-26-29(25,27-17-11-20(3,4)8-14-23)28-18-12-21(5,6)9-15-24/h22-24H,7-18H2,1-6H3.
What are the key properties of tris(5-hydroxy-3,3-dimethylpentyl) phosphate?
tris(5-hydroxy-3,3-dimethylpentyl) phosphate has a molecular weight of 440.56 g/mol, XLogP of 4.54, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-hydroxy-3,3-dimethylpentyl) phosphate is sourced from PubChem (CID 139533089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).