[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate

C23H50O9P2 — CID 22085323

IUPAC[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CCOP(=O)(O)O)CCCOP(=O)(O)O
InChIInChI=1S/C23H50O9P2/c1-5-22(6-2,16-13-20-31-33(24,25)26)14-9-11-18-30-19-12-10-15-23(7-3,8-4)17-21-32-34(27,28)29/h5-21H2,1-4H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyWWNVDVQRVRNEQG-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.35
Rot. Bonds23

About [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate

[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate (PubChem CID 22085323) has the molecular formula C23H50O9P2 and a molecular weight of 532.59 g/mol. Its IUPAC name is [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate.

Molecular Properties

Compound Name[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
PubChem CID22085323
Molecular FormulaC23H50O9P2
Molecular Weight532.59 g/mol
Exact Mass532.29
IUPAC Name[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CCOP(=O)(O)O)CCCOP(=O)(O)O
InChIInChI=1S/C23H50O9P2/c1-5-22(6-2,16-13-20-31-33(24,25)26)14-9-11-18-30-19-12-10-15-23(7-3,8-4)17-21-32-34(27,28)29/h5-21H2,1-4H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyWWNVDVQRVRNEQG-UHFFFAOYSA-N
XLogP6.35
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.35
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

[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858
3-propoxypropyl dihydrogen phosphate
CID 87328262
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[8-(5,5-dimethyl-8-phosphonooxyoctoxy)-4,4-dimethyloctoxy]-hydroxy-oxophosphanium
CID 87843318
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
2,2-diethyl-6-[5-ethyl-5-(hydroxymethyl)heptoxy]hexane-1-sulfonamide;[5,5-diethyl-9-(5-ethyl-5-phosphonooxyheptoxy)nonyl] dihydrogen phosphate;[5,5-diethyl-9-[5-ethyl-5-(phosphonooxymethyl)heptoxy]nonyl] dihydrogen phosphate;6-(5,5-diethyl-7-hydroxyheptoxy)-2,2-diethylhexane-1-sulfonamide;7-(5,5-diethyl-7-hydroxyheptoxy)-3-ethylheptane-3-sulfonamide;6-(5,5-diethyl-8-hydroxyoctoxy)-2,2-diethylhexane-1-sulfonamide;7-(5,5-diethyl-8-hydroxyoctoxy)-3-ethylheptane-3-sulfonamide;[9-(5,5-diethyl-7-phosphonooxyheptoxy)-5,5-diethylnonyl] dihydrogen phosphate;[9-(5,5-diethyl-9-phosphonooxynonoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyl-9-phosphonooxynonoxy)-4,4-diethyloctyl] dihydrogen phosphate;3-ethyl-7-[5-ethyl-5-(hydroxymethyl)heptoxy]heptane-3-sulfonamide
CID 158274003
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404

Frequently Asked Questions

What is the IUPAC name of [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The IUPAC name of [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate (CID 22085323) is [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate.
What is the SMILES notation for [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The canonical SMILES for [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate is CCC(CC)(CCCCOCCCCC(CC)(CC)CCOP(=O)(O)O)CCCOP(=O)(O)O.
What is the InChIKey of [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate?
The InChIKey is WWNVDVQRVRNEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O9P2/c1-5-22(6-2,16-13-20-31-33(24,25)26)14-9-11-18-30-19-12-10-15-23(7-3,8-4)17-21-32-34(27,28)29/h5-21H2,1-4H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate?
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate has a molecular weight of 532.59 g/mol, XLogP of 6.35, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate is sourced from PubChem (CID 22085323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).