[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate

C21H46O9P2 — CID 22085342

IUPAC[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCCOP(=O)(O)O
InChIInChI=1S/C21H46O9P2/c1-20(2,14-7-10-18-29-31(22,23)24)12-5-8-16-28-17-9-6-13-21(3,4)15-11-19-30-32(25,26)27/h5-19H2,1-4H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyFAOIVXHWGSWPCO-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.57
Rot. Bonds21

About [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate

[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate (PubChem CID 22085342) has the molecular formula C21H46O9P2 and a molecular weight of 504.54 g/mol. Its IUPAC name is [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
PubChem CID22085342
Molecular FormulaC21H46O9P2
Molecular Weight504.54 g/mol
Exact Mass504.26
IUPAC Name[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCCOP(=O)(O)O
InChIInChI=1S/C21H46O9P2/c1-20(2,14-7-10-18-29-31(22,23)24)12-5-8-16-28-17-9-6-13-21(3,4)15-11-19-30-32(25,26)27/h5-19H2,1-4H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyFAOIVXHWGSWPCO-UHFFFAOYSA-N
XLogP5.57
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.57
H-Bond Donors ≤ 54
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

[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
CID 87843318
[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
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
[6-[6-[hydroxy(oxido)phosphoryl]oxy-5,5-dimethylhexoxy]-2,2-dimethylhexyl] hydrogen phosphate
CID 59125142
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
3-propoxypropyl dihydrogen phosphate
CID 87328262
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973

Frequently Asked Questions

What is the IUPAC name of [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate?
The IUPAC name of [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate (CID 22085342) is [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate.
What is the SMILES notation for [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate?
The canonical SMILES for [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate is CC(C)(CCCCOCCCCC(C)(C)CCCOP(=O)(O)O)CCCCOP(=O)(O)O.
What is the InChIKey of [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate?
The InChIKey is FAOIVXHWGSWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O9P2/c1-20(2,14-7-10-18-29-31(22,23)24)12-5-8-16-28-17-9-6-13-21(3,4)15-11-19-30-32(25,26)27/h5-19H2,1-4H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate?
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate has a molecular weight of 504.54 g/mol, XLogP of 5.57, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate is sourced from PubChem (CID 22085342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).