[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

C25H48NO8P — CID 165331500

IUPAC[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C25H48NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-21-24(28)22-34-35(30,31)33-20-19-26-23(2)27/h10-11,24,28H,3-9,12-22H2,1-2H3,(H,26,27)(H,30,31)/b11-10-
InChIKeyYUUGATFNXIZDON-KHPPLWFESA-N
MW521.63 g/mol
LogP5.20
Rot. Bonds24

About [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate

[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (PubChem CID 165331500) has the molecular formula C25H48NO8P and a molecular weight of 521.63 g/mol. Its IUPAC name is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
PubChem CID165331500
Molecular FormulaC25H48NO8P
Molecular Weight521.63 g/mol
Exact Mass521.31
IUPAC Name[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(C)=O
InChIInChI=1S/C25H48NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-21-24(28)22-34-35(30,31)33-20-19-26-23(2)27/h10-11,24,28H,3-9,12-22H2,1-2H3,(H,26,27)(H,30,31)/b11-10-
InChIKeyYUUGATFNXIZDON-KHPPLWFESA-N
XLogP5.20
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.20
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] tetradecanoate
CID 165206415
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165245483
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-hexadec-9-enoate
CID 165266731
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] icosanoate
CID 165213496
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 165236169
[3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 165295589
[2-hydroxy-3-[hydroxy-[2-[[(Z)-pentadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165309314
[2-hydroxy-3-[hydroxy-[2-(tridecanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165269942
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
CID 165205762

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate (CID 165331500) is [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/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] (Z)-octadec-9-enoate?
The InChIKey is YUUGATFNXIZDON-KHPPLWFESA-N. The full InChI is InChI=1S/C25H48NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-21-24(28)22-34-35(30,31)33-20-19-26-23(2)27/h10-11,24,28H,3-9,12-22H2,1-2H3,(H,26,27)(H,30,31)/b11-10-.
What are the key properties of [3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate?
[3-[2-acetamidoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate has a molecular weight of 521.63 g/mol, XLogP of 5.20, 24 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 165331500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).