2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

C23H46NO8P — CID 175066351

IUPAC2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.NCCOP(=O)(O)O
InChIInChI=1S/C21H38O4.C2H8NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;3-1-2-7-8(4,5)6/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3;1-3H2,(H2,4,5,6)/b7-6-,10-9-;
InChIKeyPXONIAUBEWMCQC-NBTZWHCOSA-N
MW495.59 g/mol
LogP3.75
Rot. Bonds20

About 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate

2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 175066351) has the molecular formula C23H46NO8P and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID175066351
Molecular FormulaC23H46NO8P
Molecular Weight495.59 g/mol
Exact Mass495.30
IUPAC Name2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.NCCOP(=O)(O)O
InChIInChI=1S/C21H38O4.C2H8NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;3-1-2-7-8(4,5)6/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3;1-3H2,(H2,4,5,6)/b7-6-,10-9-;
InChIKeyPXONIAUBEWMCQC-NBTZWHCOSA-N
XLogP3.75
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138208698
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosa-8,11,14-trienoate
CID 75958069
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
2-aminoethyl [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 134726037
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoate
CID 58177716
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (E)-heptadec-9-enoate
CID 134747276

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate (CID 175066351) is 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.NCCOP(=O)(O)O.
What is the InChIKey of 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PXONIAUBEWMCQC-NBTZWHCOSA-N. The full InChI is InChI=1S/C21H38O4.C2H8NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22;3-1-2-7-8(4,5)6/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3;1-3H2,(H2,4,5,6)/b7-6-,10-9-;.
What are the key properties of 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate?
2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 495.59 g/mol, XLogP of 3.75, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl dihydrogen phosphate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 175066351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).