[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate

C45H84NO8P — CID 165257985

IUPAC[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-27-14-12-10-8-6-4-2/h10-13,16-17,43,47H,3-9,14-15,18-42H2,1-2H3,(H,46,48)(H,50,51)/b12-10-,13-11-,17-16-
InChIKeyMVMKTGDBDUGMRG-AWDDGWGJSA-N
MW798.14 g/mol
LogP12.55
Rot. Bonds42

About [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate (PubChem CID 165257985) has the molecular formula C45H84NO8P and a molecular weight of 798.14 g/mol. Its IUPAC name is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate
PubChem CID165257985
Molecular FormulaC45H84NO8P
Molecular Weight798.14 g/mol
Exact Mass797.59
IUPAC Name[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-27-14-12-10-8-6-4-2/h10-13,16-17,43,47H,3-9,14-15,18-42H2,1-2H3,(H,46,48)(H,50,51)/b12-10-,13-11-,17-16-
InChIKeyMVMKTGDBDUGMRG-AWDDGWGJSA-N
XLogP12.55
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.14
LogP ≤ 512.55
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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 165183201
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 165243011
[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 165234305
[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (12Z,15Z,18Z)-tetracosa-12,15,18-trienoate
CID 165297636
[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tetradec-9-enoate
CID 165232250
[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate
CID 165273352
[3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
CID 165203612
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
CID 165261452
[3-[2-[[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexacosanoate
CID 165329187
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
CID 165248335
[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 165253831
[3-[2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165270213

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate?
The IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate (CID 165257985) is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate?
The InChIKey is MVMKTGDBDUGMRG-AWDDGWGJSA-N. The full InChI is InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-27-14-12-10-8-6-4-2/h10-13,16-17,43,47H,3-9,14-15,18-42H2,1-2H3,(H,46,48)(H,50,51)/b12-10-,13-11-,17-16-.
What are the key properties of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate?
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 798.14 g/mol, XLogP of 12.55, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 165257985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).