[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C23H41NO5 — CID 171724483

IUPAC[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CN
InChIInChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-19-21(25)20-29-23(27)18-24/h6-7,9-10,21,25H,2-5,8,11-20,24H2,1H3/b7-6-,10-9-
InChIKeyUHDPMUHHFBTQNC-HZJYTTRNSA-N
MW411.58 g/mol
LogP4.21
Rot. Bonds19

About [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171724483) has the molecular formula C23H41NO5 and a molecular weight of 411.58 g/mol. Its IUPAC name is [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID171724483
Molecular FormulaC23H41NO5
Molecular Weight411.58 g/mol
Exact Mass411.30
IUPAC Name[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CN
InChIInChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-19-21(25)20-29-23(27)18-24/h6-7,9-10,21,25H,2-5,8,11-20,24H2,1H3/b7-6-,10-9-
InChIKeyUHDPMUHHFBTQNC-HZJYTTRNSA-N
XLogP4.21
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801977
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131801992
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 171724483) is [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CN.
What is the InChIKey of [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UHDPMUHHFBTQNC-HZJYTTRNSA-N. The full InChI is InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)28-19-21(25)20-29-23(27)18-24/h6-7,9-10,21,25H,2-5,8,11-20,24H2,1H3/b7-6-,10-9-.
What are the key properties of [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 411.58 g/mol, XLogP of 4.21, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoacetyl)oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171724483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).