[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate

C23H44NO8P — CID 165189945

IUPAC[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC
InChIInChI=1S/C23H44NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-21(25)20-32-33(28,29)31-18-17-24-22(26)4-2/h8-9,21,25H,3-7,10-20H2,1-2H3,(H,24,26)(H,28,29)/b9-8-
InChIKeyBKOHORBOKDLMJE-HJWRWDBZSA-N
MW493.58 g/mol
LogP4.42
Rot. Bonds22

About [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate

[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate (PubChem CID 165189945) has the molecular formula C23H44NO8P and a molecular weight of 493.58 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate
PubChem CID165189945
Molecular FormulaC23H44NO8P
Molecular Weight493.58 g/mol
Exact Mass493.28
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC
InChIInChI=1S/C23H44NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-21(25)20-32-33(28,29)31-18-17-24-22(26)4-2/h8-9,21,25H,3-7,10-20H2,1-2H3,(H,24,26)(H,28,29)/b9-8-
InChIKeyBKOHORBOKDLMJE-HJWRWDBZSA-N
XLogP4.42
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.42
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-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165265299
[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-nonadec-9-enoate
CID 165313240
[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165333210
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165222083
[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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate (CID 165189945) is [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate?
The InChIKey is BKOHORBOKDLMJE-HJWRWDBZSA-N. The full InChI is InChI=1S/C23H44NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-23(27)30-19-21(25)20-32-33(28,29)31-18-17-24-22(26)4-2/h8-9,21,25H,3-7,10-20H2,1-2H3,(H,24,26)(H,28,29)/b9-8-.
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate?
[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate has a molecular weight of 493.58 g/mol, XLogP of 4.42, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165189945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).