[hydroxy(phenoxy)phosphoryl] octadec-9-enoate

C24H39O5P — CID 67107887

IUPAC[hydroxy(phenoxy)phosphoryl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C24H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)29-30(26,27)28-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,26,27)
InChIKeyFMJHBCYGENSGSL-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.75
Rot. Bonds18

About [hydroxy(phenoxy)phosphoryl] octadec-9-enoate

[hydroxy(phenoxy)phosphoryl] octadec-9-enoate (PubChem CID 67107887) has the molecular formula C24H39O5P and a molecular weight of 438.55 g/mol. Its IUPAC name is [hydroxy(phenoxy)phosphoryl] octadec-9-enoate.

Molecular Properties

Compound Name[hydroxy(phenoxy)phosphoryl] octadec-9-enoate
PubChem CID67107887
Molecular FormulaC24H39O5P
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name[hydroxy(phenoxy)phosphoryl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C24H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)29-30(26,27)28-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,26,27)
InChIKeyFMJHBCYGENSGSL-UHFFFAOYSA-N
XLogP7.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
phosphono docos-13-enoate
CID 173153244
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
phenyl heptadec-3-enoate
CID 54292851
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
CID 174880378
phenacyl octadec-6-enoate
CID 71430261
[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
hexyl phenyl hydrogen phosphate
CID 66863526
phenoxy(undecyl)phosphinic acid
CID 87383274

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phenoxy)phosphoryl] octadec-9-enoate?
The IUPAC name of [hydroxy(phenoxy)phosphoryl] octadec-9-enoate (CID 67107887) is [hydroxy(phenoxy)phosphoryl] octadec-9-enoate.
What is the SMILES notation for [hydroxy(phenoxy)phosphoryl] octadec-9-enoate?
The canonical SMILES for [hydroxy(phenoxy)phosphoryl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OP(=O)(O)Oc1ccccc1.
What is the InChIKey of [hydroxy(phenoxy)phosphoryl] octadec-9-enoate?
The InChIKey is FMJHBCYGENSGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)29-30(26,27)28-23-20-17-16-18-21-23/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3,(H,26,27).
What are the key properties of [hydroxy(phenoxy)phosphoryl] octadec-9-enoate?
[hydroxy(phenoxy)phosphoryl] octadec-9-enoate has a molecular weight of 438.55 g/mol, XLogP of 7.75, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phenoxy)phosphoryl] octadec-9-enoate is sourced from PubChem (CID 67107887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).