[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate

C27H49O6P — CID 67862267

IUPAC[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C27H49O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-23-27(25-33-34(28,29)30)24-32-22-26-19-16-15-17-20-26/h15-17,19-20,27H,2-14,18,21-25H2,1H3,(H2,28,29,30)
InChIKeyJDYYVVQZQGEMOY-UHFFFAOYSA-N
MW500.66 g/mol
LogP7.43
Rot. Bonds24

About [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate

[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate (PubChem CID 67862267) has the molecular formula C27H49O6P and a molecular weight of 500.66 g/mol. Its IUPAC name is [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
PubChem CID67862267
Molecular FormulaC27H49O6P
Molecular Weight500.66 g/mol
Exact Mass500.33
IUPAC Name[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)COP(=O)(O)O
InChIInChI=1S/C27H49O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-23-27(25-33-34(28,29)30)24-32-22-26-19-16-15-17-20-26/h15-17,19-20,27H,2-14,18,21-25H2,1H3,(H2,28,29,30)
InChIKeyJDYYVVQZQGEMOY-UHFFFAOYSA-N
XLogP7.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.43
H-Bond Donors ≤ 52
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

(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
CID 175428237
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
CID 163839526
azane;hexoxymethylbenzene
CID 174805489
aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate?
The IUPAC name of [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate (CID 67862267) is [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COCc1ccccc1)COP(=O)(O)O.
What is the InChIKey of [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate?
The InChIKey is JDYYVVQZQGEMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-23-27(25-33-34(28,29)30)24-32-22-26-19-16-15-17-20-26/h15-17,19-20,27H,2-14,18,21-25H2,1H3,(H2,28,29,30).
What are the key properties of [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate?
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate has a molecular weight of 500.66 g/mol, XLogP of 7.43, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 67862267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).