[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate

C19H42O9P2 — CID 87842908

IUPAC[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate
SMILESCCC(CCOCCCCC(CC)(CC)OP(=O)(O)O)CC(CC)COP(=O)(O)O
InChIInChI=1S/C19H42O9P2/c1-5-17(15-18(6-2)16-27-29(20,21)22)11-14-26-13-10-9-12-19(7-3,8-4)28-30(23,24)25/h17-18H,5-16H2,1-4H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyLCKWOKSBRQPMNL-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.78
Rot. Bonds19

About [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate

[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate (PubChem CID 87842908) has the molecular formula C19H42O9P2 and a molecular weight of 476.48 g/mol. Its IUPAC name is [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate
PubChem CID87842908
Molecular FormulaC19H42O9P2
Molecular Weight476.48 g/mol
Exact Mass476.23
IUPAC Name[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate
SMILESCCC(CCOCCCCC(CC)(CC)OP(=O)(O)O)CC(CC)COP(=O)(O)O
InChIInChI=1S/C19H42O9P2/c1-5-17(15-18(6-2)16-27-29(20,21)22)11-14-26-13-10-9-12-19(7-3,8-4)28-30(23,24)25/h17-18H,5-16H2,1-4H3,(H2,20,21,22)(H2,23,24,25)
InChIKeyLCKWOKSBRQPMNL-UHFFFAOYSA-N
XLogP4.78
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.78
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

[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248
(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 88710914
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805195
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
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
2-[hydroxy-[2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethoxy]phosphoryl]oxyethyl 2-(phosphonooxymethyl)butyl hydrogen phosphate
CID 159554898

Frequently Asked Questions

What is the IUPAC name of [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate?
The IUPAC name of [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate (CID 87842908) is [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate.
What is the SMILES notation for [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate?
The canonical SMILES for [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate is CCC(CCOCCCCC(CC)(CC)OP(=O)(O)O)CC(CC)COP(=O)(O)O.
What is the InChIKey of [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate?
The InChIKey is LCKWOKSBRQPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42O9P2/c1-5-17(15-18(6-2)16-27-29(20,21)22)11-14-26-13-10-9-12-19(7-3,8-4)28-30(23,24)25/h17-18H,5-16H2,1-4H3,(H2,20,21,22)(H2,23,24,25).
What are the key properties of [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate?
[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate has a molecular weight of 476.48 g/mol, XLogP of 4.78, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate is sourced from PubChem (CID 87842908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).