bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate

C16H35O6P — CID 11638943

IUPACbis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
SMILESCC(C)(CO)CCCCOP(=O)(O)OCCCCC(C)(C)CO
InChIInChI=1S/C16H35O6P/c1-15(2,13-17)9-5-7-11-21-23(19,20)22-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3,(H,19,20)
InChIKeyNJBBNMVJWMPYQB-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.50
Rot. Bonds14

About bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate

bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate (PubChem CID 11638943) has the molecular formula C16H35O6P and a molecular weight of 354.42 g/mol. Its IUPAC name is bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
PubChem CID11638943
Molecular FormulaC16H35O6P
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Namebis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
SMILESCC(C)(CO)CCCCOP(=O)(O)OCCCCC(C)(C)CO
InChIInChI=1S/C16H35O6P/c1-15(2,13-17)9-5-7-11-21-23(19,20)22-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3,(H,19,20)
InChIKeyNJBBNMVJWMPYQB-UHFFFAOYSA-N
XLogP3.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973
7-(6-hydroxy-5,5-dimethylhexoxy)-2,2-dimethylheptan-1-ol
CID 11426254
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
CID 158363814
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptan-1-ol
CID 59111002
dibutyl hydrogen phosphate
CID 158586372
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
dioctyl hydrogen phosphate;zinc
CID 20743274
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate?
The IUPAC name of bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate (CID 11638943) is bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate.
What is the SMILES notation for bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate?
The canonical SMILES for bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate is CC(C)(CO)CCCCOP(=O)(O)OCCCCC(C)(C)CO.
What is the InChIKey of bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate?
The InChIKey is NJBBNMVJWMPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P/c1-15(2,13-17)9-5-7-11-21-23(19,20)22-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3,(H,19,20).
What are the key properties of bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate?
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate has a molecular weight of 354.42 g/mol, XLogP of 3.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate is sourced from PubChem (CID 11638943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).