[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate

C19H36NO6P — CID 71604340

IUPAC[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
SMILESCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CC
InChIInChI=1S/C19H36NO6P/c1-3-5-7-8-9-10-11-12-13-15-19(22)20-17(16-26-27(23,24)25)18(21)14-6-4-2/h5-7,14,17-18,21H,3-4,8-13,15-16H2,1-2H3,(H,20,22)(H2,23,24,25)/b7-5+,14-6+/t17-,18+/m0/s1
InChIKeyWEQWPBZQHMUPDP-APNKGVEMSA-N
MW405.47 g/mol
LogP3.60
Rot. Bonds16

About [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate

[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate (PubChem CID 71604340) has the molecular formula C19H36NO6P and a molecular weight of 405.47 g/mol. Its IUPAC name is [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
PubChem CID71604340
Molecular FormulaC19H36NO6P
Molecular Weight405.47 g/mol
Exact Mass405.23
IUPAC Name[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate
SMILESCC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CC
InChIInChI=1S/C19H36NO6P/c1-3-5-7-8-9-10-11-12-13-15-19(22)20-17(16-26-27(23,24)25)18(21)14-6-4-2/h5-7,14,17-18,21H,3-4,8-13,15-16H2,1-2H3,(H,20,22)(H2,23,24,25)/b7-5+,14-6+/t17-,18+/m0/s1
InChIKeyWEQWPBZQHMUPDP-APNKGVEMSA-N
XLogP3.60
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.60
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

[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
[(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butyl] dihydrogen phosphate
CID 58787967
azanium [(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enyl] hydrogen phosphate
CID 171324432
azanium [(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]octadec-4-enyl] hydrogen phosphate
CID 171703623
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-henicos-11-enoyl]amino]-3-hydroxypentadeca-4,8,12-trienyl] hydrogen phosphate
CID 165321723
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
CID 176801641

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate?
The IUPAC name of [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate (CID 71604340) is [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate?
The canonical SMILES for [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate is CC/C=C/CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CC.
What is the InChIKey of [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate?
The InChIKey is WEQWPBZQHMUPDP-APNKGVEMSA-N. The full InChI is InChI=1S/C19H36NO6P/c1-3-5-7-8-9-10-11-12-13-15-19(22)20-17(16-26-27(23,24)25)18(21)14-6-4-2/h5-7,14,17-18,21H,3-4,8-13,15-16H2,1-2H3,(H,20,22)(H2,23,24,25)/b7-5+,14-6+/t17-,18+/m0/s1.
What are the key properties of [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate?
[(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate has a molecular weight of 405.47 g/mol, XLogP of 3.60, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-[[(E)-dodec-9-enoyl]amino]-3-hydroxyhept-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 71604340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).