[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

C21H42NO6P — CID 15872431

IUPAC[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(O)COP(=O)(O)O
InChIInChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-18-20(23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/b10-9-
InChIKeyBSZDAOYUNAQCDP-KTKRTIGZSA-N
MW435.54 g/mol
LogP4.61
Rot. Bonds20

About [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate (PubChem CID 15872431) has the molecular formula C21H42NO6P and a molecular weight of 435.54 g/mol. Its IUPAC name is [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
PubChem CID15872431
Molecular FormulaC21H42NO6P
Molecular Weight435.54 g/mol
Exact Mass435.27
IUPAC Name[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(O)COP(=O)(O)O
InChIInChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-18-20(23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/b10-9-
InChIKeyBSZDAOYUNAQCDP-KTKRTIGZSA-N
XLogP4.61
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate
CID 87977579
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The IUPAC name of [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate (CID 15872431) is [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The canonical SMILES for [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(O)COP(=O)(O)O.
What is the InChIKey of [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
The InChIKey is BSZDAOYUNAQCDP-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)22-18-20(23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/b10-9-.
What are the key properties of [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate?
[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate has a molecular weight of 435.54 g/mol, XLogP of 4.61, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate is sourced from PubChem (CID 15872431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).