[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C23H42NO8P — CID 165234314

IUPAC[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C23H42NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-22(26)20-32-33(28,29)31-18-17-24-21(2)25/h5-6,8-9,22,26H,3-4,7,10-20H2,1-2H3,(H,24,25)(H,28,29)/b6-5-,9-8-
InChIKeyJFKUTSPXDLTAOJ-AFJQJTPPSA-N
MW491.56 g/mol
LogP4.19
Rot. Bonds21

About [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 165234314) has the molecular formula C23H42NO8P and a molecular weight of 491.56 g/mol. Its IUPAC name is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID165234314
Molecular FormulaC23H42NO8P
Molecular Weight491.56 g/mol
Exact Mass491.26
IUPAC Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C23H42NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-22(26)20-32-33(28,29)31-18-17-24-21(2)25/h5-6,8-9,22,26H,3-4,7,10-20H2,1-2H3,(H,24,25)(H,28,29)/b6-5-,9-8-
InChIKeyJFKUTSPXDLTAOJ-AFJQJTPPSA-N
XLogP4.19
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
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

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165192184
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165290574
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 165230485
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 165331500
[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
CID 165296066
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 165258517
[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 165337375
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 165228925
[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165205450
[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 165278004
[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 165332129
[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165330254

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 165234314) is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O.
What is the InChIKey of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is JFKUTSPXDLTAOJ-AFJQJTPPSA-N. The full InChI is InChI=1S/C23H42NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-22(26)20-32-33(28,29)31-18-17-24-21(2)25/h5-6,8-9,22,26H,3-4,7,10-20H2,1-2H3,(H,24,25)(H,28,29)/b6-5-,9-8-.
What are the key properties of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 491.56 g/mol, XLogP of 4.19, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 165234314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).