[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

C41H80NO8P — CID 165222083

IUPAC[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,39,43H,3-11,13,15-38H2,1-2H3,(H,42,44)(H,46,47)/b14-12-
InChIKeyHJBNHMCRBDYXII-OWBHPGMISA-N
MW746.06 g/mol
LogP11.44
Rot. Bonds40

About [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate

[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (PubChem CID 165222083) has the molecular formula C41H80NO8P and a molecular weight of 746.06 g/mol. Its IUPAC name is [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
PubChem CID165222083
Molecular FormulaC41H80NO8P
Molecular Weight746.06 g/mol
Exact Mass745.56
IUPAC Name[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,39,43H,3-11,13,15-38H2,1-2H3,(H,42,44)(H,46,47)/b14-12-
InChIKeyHJBNHMCRBDYXII-OWBHPGMISA-N
XLogP11.44
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 511.44
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-[[(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
[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] nonadecanoate
CID 165216739
[2-hydroxy-3-[hydroxy-[2-(tetracosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-octadec-9-enoate
CID 165202102
[2-hydroxy-3-[hydroxy-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-heptadec-9-enoate
CID 165252283
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
CID 165227647
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165258117
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
CID 165281154

Frequently Asked Questions

What is the IUPAC name of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The IUPAC name of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate (CID 165222083) is [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate.
What is the SMILES notation for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The canonical SMILES for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
The InChIKey is HJBNHMCRBDYXII-OWBHPGMISA-N. The full InChI is InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,39,43H,3-11,13,15-38H2,1-2H3,(H,42,44)(H,46,47)/b14-12-.
What are the key properties of [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate?
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 746.06 g/mol, XLogP of 11.44, 40 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).