[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate

C49H104O10P2 — CID 90799141

IUPAC[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
SMILESCCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCCOP(=O)(O)O.CCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCOP(=O)(O)O
InChIInChI=1S/C25H53O5P.C24H51O5P/c1-6-17-24(7-2,8-3)18-11-14-21-29-22-15-12-19-25(9-4,10-5)20-13-16-23-30-31(26,27)28;1-6-16-23(7-2,8-3)17-11-13-20-28-21-14-12-18-24(9-4,10-5)19-15-22-29-30(25,26)27/h6-23H2,1-5H3,(H2,26,27,28);6-22H2,1-5H3,(H2,25,26,27)
InChIKeyKOGXFSLBUMSBHX-UHFFFAOYSA-N
MW915.31 g/mol
LogP15.68
Rot. Bonds43

About [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate

[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate (PubChem CID 90799141) has the molecular formula C49H104O10P2 and a molecular weight of 915.31 g/mol. Its IUPAC name is [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
PubChem CID90799141
Molecular FormulaC49H104O10P2
Molecular Weight915.31 g/mol
Exact Mass914.71
IUPAC Name[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
SMILESCCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCCOP(=O)(O)O.CCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCOP(=O)(O)O
InChIInChI=1S/C25H53O5P.C24H51O5P/c1-6-17-24(7-2,8-3)18-11-14-21-29-22-15-12-19-25(9-4,10-5)20-13-16-23-30-31(26,27)28;1-6-16-23(7-2,8-3)17-11-13-20-28-21-14-12-18-24(9-4,10-5)19-15-22-29-30(25,26)27/h6-23H2,1-5H3,(H2,26,27,28);6-22H2,1-5H3,(H2,25,26,27)
InChIKeyKOGXFSLBUMSBHX-UHFFFAOYSA-N
XLogP15.68
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.31
LogP ≤ 515.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate with MolForge

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Related Compounds

[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
3-propoxypropyl dihydrogen phosphate
CID 87328262
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248

Frequently Asked Questions

What is the IUPAC name of [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The IUPAC name of [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate (CID 90799141) is [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate.
What is the SMILES notation for [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The canonical SMILES for [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate is CCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCCOP(=O)(O)O.CCCC(CC)(CC)CCCCOCCCCC(CC)(CC)CCCOP(=O)(O)O.
What is the InChIKey of [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The InChIKey is KOGXFSLBUMSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O5P.C24H51O5P/c1-6-17-24(7-2,8-3)18-11-14-21-29-22-15-12-19-25(9-4,10-5)20-13-16-23-30-31(26,27)28;1-6-16-23(7-2,8-3)17-11-13-20-28-21-14-12-18-24(9-4,10-5)19-15-22-29-30(25,26)27/h6-23H2,1-5H3,(H2,26,27,28);6-22H2,1-5H3,(H2,25,26,27).
What are the key properties of [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate?
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate has a molecular weight of 915.31 g/mol, XLogP of 15.68, 43 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate is sourced from PubChem (CID 90799141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).