phosphono docos-13-enoate

C22H43O5P — CID 173153244

IUPACphosphono docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)27-28(24,25)26/h9-10H,2-8,11-21H2,1H3,(H2,24,25,26)
InChIKeyHUGOXGQIJZRNDZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP7.22
Rot. Bonds20

About phosphono docos-13-enoate

phosphono docos-13-enoate (PubChem CID 173153244) has the molecular formula C22H43O5P and a molecular weight of 418.56 g/mol. Its IUPAC name is phosphono docos-13-enoate.

Molecular Properties

Compound Namephosphono docos-13-enoate
PubChem CID173153244
Molecular FormulaC22H43O5P
Molecular Weight418.56 g/mol
Exact Mass418.28
IUPAC Namephosphono docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)27-28(24,25)26/h9-10H,2-8,11-21H2,1H3,(H2,24,25,26)
InChIKeyHUGOXGQIJZRNDZ-UHFFFAOYSA-N
XLogP7.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87163413
potassium;hydride;phosphono decanoate
CID 173362975
trisodium;hydride;phosphono octadecanoate
CID 175375815
cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
CID 175003773
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
hexadecanoyl octadec-9-enoate
CID 54275429
[[(Z)-octadec-9-enoyl]oxy-[tris(methylamino)methyl]phosphoryl] (Z)-octadec-9-enoate
CID 87580474
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062

Frequently Asked Questions

What is the IUPAC name of phosphono docos-13-enoate?
The IUPAC name of phosphono docos-13-enoate (CID 173153244) is phosphono docos-13-enoate.
What is the SMILES notation for phosphono docos-13-enoate?
The canonical SMILES for phosphono docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OP(=O)(O)O.
What is the InChIKey of phosphono docos-13-enoate?
The InChIKey is HUGOXGQIJZRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)27-28(24,25)26/h9-10H,2-8,11-21H2,1H3,(H2,24,25,26).
What are the key properties of phosphono docos-13-enoate?
phosphono docos-13-enoate has a molecular weight of 418.56 g/mol, XLogP of 7.22, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono docos-13-enoate is sourced from PubChem (CID 173153244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).