[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate

C27H59O9PSi — CID 132837995

IUPAC[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC(O)COCCC[Si](OC)(OC)OC
InChIInChI=1S/C27H59O9PSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35-37(29,30)36-26-27(28)25-34-22-21-24-38(31-2,32-3)33-4/h27-28H,5-26H2,1-4H3,(H,29,30)
InChIKeyLKGIKUQCBXQMOC-UHFFFAOYSA-N
MW586.82 g/mol
LogP7.03
Rot. Bonds30

About [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate

[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate (PubChem CID 132837995) has the molecular formula C27H59O9PSi and a molecular weight of 586.82 g/mol. Its IUPAC name is [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
PubChem CID132837995
Molecular FormulaC27H59O9PSi
Molecular Weight586.82 g/mol
Exact Mass586.37
IUPAC Name[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC(O)COCCC[Si](OC)(OC)OC
InChIInChI=1S/C27H59O9PSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35-37(29,30)36-26-27(28)25-34-22-21-24-38(31-2,32-3)33-4/h27-28H,5-26H2,1-4H3,(H,29,30)
InChIKeyLKGIKUQCBXQMOC-UHFFFAOYSA-N
XLogP7.03
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
1-methoxypropane;1-methoxy-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90896720
2,3-dihydroxypropyl 2-tetradecoxyethyl hydrogen phosphate
CID 118891613
(2-hydroxy-3-octadecoxypropyl) 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphate
CID 139628941
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate?
The IUPAC name of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate (CID 132837995) is [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC(O)COCCC[Si](OC)(OC)OC.
What is the InChIKey of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate?
The InChIKey is LKGIKUQCBXQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59O9PSi/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35-37(29,30)36-26-27(28)25-34-22-21-24-38(31-2,32-3)33-4/h27-28H,5-26H2,1-4H3,(H,29,30).
What are the key properties of [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate?
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate has a molecular weight of 586.82 g/mol, XLogP of 7.03, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate is sourced from PubChem (CID 132837995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).