[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate

C21H42NO6P — CID 90893496

IUPAC[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CO)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)22-20(18-23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/t20-/m1/s1
InChIKeyOTPODXRPJGBQEK-HXUWFJFHSA-N
MW435.54 g/mol
LogP4.61
Rot. Bonds20

About [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate

[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate (PubChem CID 90893496) has the molecular formula C21H42NO6P and a molecular weight of 435.54 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
PubChem CID90893496
Molecular FormulaC21H42NO6P
Molecular Weight435.54 g/mol
Exact Mass435.27
IUPAC Name[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N[C@H](CO)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)22-20(18-23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/t20-/m1/s1
InChIKeyOTPODXRPJGBQEK-HXUWFJFHSA-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

[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 11407751
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935
[(2S)-2-(hexadecanoylamino)hexyl] dihydrogen phosphate
CID 10365691
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-(1-hydroxyhexan-2-yl)icos-11-enamide
CID 173265163
[(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 [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate (CID 90893496) is [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate is CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CO)COP(=O)(O)O.
What is the InChIKey of [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
The InChIKey is OTPODXRPJGBQEK-HXUWFJFHSA-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)22-20(18-23)19-28-29(25,26)27/h9-10,20,23H,2-8,11-19H2,1H3,(H,22,24)(H2,25,26,27)/t20-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate?
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)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 [(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate is sourced from PubChem (CID 90893496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).