[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate

C21H43O7P — CID 58185637

IUPAC[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H](O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20-23H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20?,21-/m0/s1
InChIKeyNGVGGOMOWKNHDS-GCLGXARHSA-N
MW438.54 g/mol
LogP4.83
Rot. Bonds21

About [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate

[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate (PubChem CID 58185637) has the molecular formula C21H43O7P and a molecular weight of 438.54 g/mol. Its IUPAC name is [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
PubChem CID58185637
Molecular FormulaC21H43O7P
Molecular Weight438.54 g/mol
Exact Mass438.27
IUPAC Name[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCC[C@@H](O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20-23H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20?,21-/m0/s1
InChIKeyNGVGGOMOWKNHDS-GCLGXARHSA-N
XLogP4.83
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-hydroxy-3-(1-hydroxyoctadeca-9,12-dienoxy)propyl] dihydrogen phosphate
CID 91252754
[(2R)-2-hydroxy-3-[(5Z,8Z)-1-hydroxytetradeca-5,8-dienoxy]propyl] dihydrogen phosphate
CID 126725941
(2R)-3-[(Z)-1-hydroxyoctadec-9-enoxy]propane-1,2-diol
CID 90657120
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
(Z)-1-(2-sulfanyldecoxy)octadec-9-en-1-ol
CID 176937111
[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 15872431
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate?
The IUPAC name of [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate (CID 58185637) is [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCC[C@@H](O)OCC(O)COP(=O)(O)O.
What is the InChIKey of [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate?
The InChIKey is NGVGGOMOWKNHDS-GCLGXARHSA-N. The full InChI is InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20-23H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20?,21-/m0/s1.
What are the key properties of [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate?
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate has a molecular weight of 438.54 g/mol, XLogP of 4.83, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 58185637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).