[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate

C35H66NO8P — CID 165183201

IUPAC[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-34(38)36-29-30-43-45(40,41)44-32-33(37)31-42-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h9,11,15-16,33,37H,3-8,10,12-14,17-32H2,1-2H3,(H,36,38)(H,40,41)/b11-9-,16-15-
InChIKeyAKDAARDXBDFAJE-XGXQHEPRSA-N
MW659.89 g/mol
LogP8.87
Rot. Bonds33

About [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate (PubChem CID 165183201) has the molecular formula C35H66NO8P and a molecular weight of 659.89 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate.

Molecular Properties

Compound Name[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
PubChem CID165183201
Molecular FormulaC35H66NO8P
Molecular Weight659.89 g/mol
Exact Mass659.45
IUPAC Name[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-34(38)36-29-30-43-45(40,41)44-32-33(37)31-42-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h9,11,15-16,33,37H,3-8,10,12-14,17-32H2,1-2H3,(H,36,38)(H,40,41)/b11-9-,16-15-
InChIKeyAKDAARDXBDFAJE-XGXQHEPRSA-N
XLogP8.87
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.89
LogP ≤ 58.87
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-(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
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tetradec-9-enoate
CID 165257985
[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-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-docos-13-enoate
CID 165336111
[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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate (CID 165183201) is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate.
What is the SMILES notation for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The canonical SMILES for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
The InChIKey is AKDAARDXBDFAJE-XGXQHEPRSA-N. The full InChI is InChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-34(38)36-29-30-43-45(40,41)44-32-33(37)31-42-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h9,11,15-16,33,37H,3-8,10,12-14,17-32H2,1-2H3,(H,36,38)(H,40,41)/b11-9-,16-15-.
What are the key properties of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate?
[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate has a molecular weight of 659.89 g/mol, XLogP of 8.87, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate is sourced from PubChem (CID 165183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).