[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate

C30H58NO8P — CID 165265299

IUPAC[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC
InChIInChI=1S/C30H58NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)37-26-28(32)27-39-40(35,36)38-25-24-31-29(33)4-2/h11-12,28,32H,3-10,13-27H2,1-2H3,(H,31,33)(H,35,36)/b12-11+
InChIKeyNYDVQRBPOZFAAI-VAWYXSNFSA-N
MW591.77 g/mol
LogP7.15
Rot. Bonds29

About [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate

[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate (PubChem CID 165265299) has the molecular formula C30H58NO8P and a molecular weight of 591.77 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
PubChem CID165265299
Molecular FormulaC30H58NO8P
Molecular Weight591.77 g/mol
Exact Mass591.39
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC
InChIInChI=1S/C30H58NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)37-26-28(32)27-39-40(35,36)38-25-24-31-29(33)4-2/h11-12,28,32H,3-10,13-27H2,1-2H3,(H,31,33)(H,35,36)/b12-11+
InChIKeyNYDVQRBPOZFAAI-VAWYXSNFSA-N
XLogP7.15
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 57.15
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] (Z)-pentadec-9-enoate
CID 165189945
[2-hydroxy-3-[hydroxy-[2-[[(E)-tetracos-15-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate
CID 165281154
[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-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-pentadec-9-enoate
CID 165222083
[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
[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165245483

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate (CID 165265299) is [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?
The InChIKey is NYDVQRBPOZFAAI-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H58NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(34)37-26-28(32)27-39-40(35,36)38-25-24-31-29(33)4-2/h11-12,28,32H,3-10,13-27H2,1-2H3,(H,31,33)(H,35,36)/b12-11+.
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate?
[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 591.77 g/mol, XLogP of 7.15, 29 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] (E)-docos-13-enoate is sourced from PubChem (CID 165265299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).