2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate

C41H82NO9P — CID 174647227

IUPAC2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC(O)COP(=O)(O)O.NCCO
InChIInChI=1S/C39H75O8P.C2H7NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)37(39(42)46-34-36(40)35-47-48(43,44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h18,20,36-37,40H,3-17,19,21-35H2,1-2H3,(H2,43,44,45);4H,1-3H2/b20-18-;
InChIKeyNCGURUDNPFYYKL-GQQUDWLYSA-N
MW764.08 g/mol
LogP10.03
Rot. Bonds38

About 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate

2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate (PubChem CID 174647227) has the molecular formula C41H82NO9P and a molecular weight of 764.08 g/mol. Its IUPAC name is 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate.

Molecular Properties

Compound Name2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate
PubChem CID174647227
Molecular FormulaC41H82NO9P
Molecular Weight764.08 g/mol
Exact Mass763.57
IUPAC Name2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC(O)COP(=O)(O)O.NCCO
InChIInChI=1S/C39H75O8P.C2H7NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)37(39(42)46-34-36(40)35-47-48(43,44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h18,20,36-37,40H,3-17,19,21-35H2,1-2H3,(H2,43,44,45);4H,1-3H2/b20-18-;
InChIKeyNCGURUDNPFYYKL-GQQUDWLYSA-N
XLogP10.03
TPSA176.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.08
LogP ≤ 510.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(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
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
2,3-dihydroxypropyl (11Z,14Z,17Z)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-3-oxoicosa-11,14,17-trienoate
CID 138472714
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(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-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate?
The IUPAC name of 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate (CID 174647227) is 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate.
What is the SMILES notation for 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate?
The canonical SMILES for 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate is CCCCCCCC/C=C\CCCCCCC(C(=O)CCCCCCCCCCCCCCCCC)C(=O)OCC(O)COP(=O)(O)O.NCCO.
What is the InChIKey of 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate?
The InChIKey is NCGURUDNPFYYKL-GQQUDWLYSA-N. The full InChI is InChI=1S/C39H75O8P.C2H7NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)37(39(42)46-34-36(40)35-47-48(43,44)45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h18,20,36-37,40H,3-17,19,21-35H2,1-2H3,(H2,43,44,45);4H,1-3H2/b20-18-;.
What are the key properties of 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate?
2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate has a molecular weight of 764.08 g/mol, XLogP of 10.03, 38 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate is sourced from PubChem (CID 174647227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).