[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C32H60NO8P — CID 165199921

IUPAC[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C32H60NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(36)39-28-30(34)29-41-42(37,38)40-27-26-33-31(35)24-22-6-4-2/h10-11,13-14,30,34H,3-9,12,15-29H2,1-2H3,(H,33,35)(H,37,38)/b11-10-,14-13-
InChIKeyCYHNFBDXDLVDGX-XVTLYKPTSA-N
MW617.81 g/mol
LogP7.70
Rot. Bonds30

About [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165199921) has the molecular formula C32H60NO8P and a molecular weight of 617.81 g/mol. Its IUPAC name is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

Compound Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
PubChem CID165199921
Molecular FormulaC32H60NO8P
Molecular Weight617.81 g/mol
Exact Mass617.41
IUPAC Name[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
SMILESCCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC
InChIInChI=1S/C32H60NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(36)39-28-30(34)29-41-42(37,38)40-27-26-33-31(35)24-22-6-4-2/h10-11,13-14,30,34H,3-9,12,15-29H2,1-2H3,(H,33,35)(H,37,38)/b11-10-,14-13-
InChIKeyCYHNFBDXDLVDGX-XVTLYKPTSA-N
XLogP7.70
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 57.70
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

[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 165206764
[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
[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 165225410
[2-hydroxy-3-[hydroxy-[2-[[(Z)-pentadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (14Z,17Z,20Z)-hexacosa-14,17,20-trienoate
CID 165329620
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165271094
[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 165323455
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165182913
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 165182894
[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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?
The IUPAC name of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165199921) is [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.
What is the SMILES notation for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?
The canonical SMILES for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCC.
What is the InChIKey of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?
The InChIKey is CYHNFBDXDLVDGX-XVTLYKPTSA-N. The full InChI is InChI=1S/C32H60NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(36)39-28-30(34)29-41-42(37,38)40-27-26-33-31(35)24-22-6-4-2/h10-11,13-14,30,34H,3-9,12,15-29H2,1-2H3,(H,33,35)(H,37,38)/b11-10-,14-13-.
What are the key properties of [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 617.81 g/mol, XLogP of 7.70, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).