[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate

C24H51O6P — CID 87842248

IUPAC[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
SMILESCCC(CCCCO)CC(CC)CCOCCCCC(CC)(CC)CCOP(=O)(O)O
InChIInChI=1S/C24H51O6P/c1-5-22(13-9-11-17-25)21-23(6-2)14-19-29-18-12-10-15-24(7-3,8-4)16-20-30-31(26,27)28/h22-23,25H,5-21H2,1-4H3,(H2,26,27,28)
InChIKeyPEIQOLVRYASDFN-UHFFFAOYSA-N
MW466.64 g/mol
LogP6.47
Rot. Bonds22

About [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate

[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate (PubChem CID 87842248) has the molecular formula C24H51O6P and a molecular weight of 466.64 g/mol. Its IUPAC name is [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate.

Molecular Properties

Compound Name[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
PubChem CID87842248
Molecular FormulaC24H51O6P
Molecular Weight466.64 g/mol
Exact Mass466.34
IUPAC Name[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
SMILESCCC(CCCCO)CC(CC)CCOCCCCC(CC)(CC)CCOP(=O)(O)O
InChIInChI=1S/C24H51O6P/c1-5-22(13-9-11-17-25)21-23(6-2)14-19-29-18-12-10-15-24(7-3,8-4)16-20-30-31(26,27)28/h22-23,25H,5-21H2,1-4H3,(H2,26,27,28)
InChIKeyPEIQOLVRYASDFN-UHFFFAOYSA-N
XLogP6.47
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate
CID 87842908
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
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
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
8-(5,5-diethyl-9-hydroxynonoxy)-4,4-diethyloctane-1-sulfonamide
CID 23390845
3-(3-ethyldecoxy)propan-1-ol
CID 22044187
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate?
The IUPAC name of [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate (CID 87842248) is [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate.
What is the SMILES notation for [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate?
The canonical SMILES for [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate is CCC(CCCCO)CC(CC)CCOCCCCC(CC)(CC)CCOP(=O)(O)O.
What is the InChIKey of [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate?
The InChIKey is PEIQOLVRYASDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O6P/c1-5-22(13-9-11-17-25)21-23(6-2)14-19-29-18-12-10-15-24(7-3,8-4)16-20-30-31(26,27)28/h22-23,25H,5-21H2,1-4H3,(H2,26,27,28).
What are the key properties of [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate?
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate has a molecular weight of 466.64 g/mol, XLogP of 6.47, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate is sourced from PubChem (CID 87842248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).