[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate

C18H36NO5P — CID 101217990

IUPAC[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/C(=O)[C@H](N)COP(=O)(O)O
InChIInChI=1S/C18H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-/m1/s1
InChIKeyGOXJRTMOVLJONI-IAOULYHDSA-N
MW377.46 g/mol
LogP4.25
Rot. Bonds17

About [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate

[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate (PubChem CID 101217990) has the molecular formula C18H36NO5P and a molecular weight of 377.46 g/mol. Its IUPAC name is [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
PubChem CID101217990
Molecular FormulaC18H36NO5P
Molecular Weight377.46 g/mol
Exact Mass377.23
IUPAC Name[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCC/C=C/C(=O)[C@H](N)COP(=O)(O)O
InChIInChI=1S/C18H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-/m1/s1
InChIKeyGOXJRTMOVLJONI-IAOULYHDSA-N
XLogP4.25
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
[(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)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138284894
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate
CID 134754229
[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
CID 52928785

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate?
The IUPAC name of [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate (CID 101217990) is [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate?
The canonical SMILES for [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate is CCCCCCCCCCCCC/C=C/C(=O)[C@H](N)COP(=O)(O)O.
What is the InChIKey of [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate?
The InChIKey is GOXJRTMOVLJONI-IAOULYHDSA-N. The full InChI is InChI=1S/C18H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-/m1/s1.
What are the key properties of [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate?
[(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate has a molecular weight of 377.46 g/mol, XLogP of 4.25, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-2-amino-3-oxooctadec-4-enyl] dihydrogen phosphate is sourced from PubChem (CID 101217990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).