octadec-1-enyl 2-phosphanyloxyhexanoate

C24H47O3P — CID 54316399

IUPACoctadec-1-enyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C(CCCC)OP
InChIInChI=1S/C24H47O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h20,22-23H,3-19,21,28H2,1-2H3
InChIKeySOMOTCIYKOSOMC-UHFFFAOYSA-N
MW414.61 g/mol
LogP8.28
Rot. Bonds21

About octadec-1-enyl 2-phosphanyloxyhexanoate

octadec-1-enyl 2-phosphanyloxyhexanoate (PubChem CID 54316399) has the molecular formula C24H47O3P and a molecular weight of 414.61 g/mol. Its IUPAC name is octadec-1-enyl 2-phosphanyloxyhexanoate.

Molecular Properties

Compound Nameoctadec-1-enyl 2-phosphanyloxyhexanoate
PubChem CID54316399
Molecular FormulaC24H47O3P
Molecular Weight414.61 g/mol
Exact Mass414.33
IUPAC Nameoctadec-1-enyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C(CCCC)OP
InChIInChI=1S/C24H47O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h20,22-23H,3-19,21,28H2,1-2H3
InChIKeySOMOTCIYKOSOMC-UHFFFAOYSA-N
XLogP8.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tetradec-1-enyl 2-sulfooxyhexanoate
CID 54175136
nonyl 2-phosphanyloxyhexanoate
CID 19783950
[(E)-hexadec-1-enyl] acetate
CID 5376351
1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate
CID 54522189
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
dec-1-enyl propanoate
CID 54106013
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
octadec-1-enyl 3-phosphanyloxypropanoate
CID 54543153
icos-1-enyl docos-2-enoate
CID 54494040
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711

Frequently Asked Questions

What is the IUPAC name of octadec-1-enyl 2-phosphanyloxyhexanoate?
The IUPAC name of octadec-1-enyl 2-phosphanyloxyhexanoate (CID 54316399) is octadec-1-enyl 2-phosphanyloxyhexanoate.
What is the SMILES notation for octadec-1-enyl 2-phosphanyloxyhexanoate?
The canonical SMILES for octadec-1-enyl 2-phosphanyloxyhexanoate is CCCCCCCCCCCCCCCCC=COC(=O)C(CCCC)OP.
What is the InChIKey of octadec-1-enyl 2-phosphanyloxyhexanoate?
The InChIKey is SOMOTCIYKOSOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h20,22-23H,3-19,21,28H2,1-2H3.
What are the key properties of octadec-1-enyl 2-phosphanyloxyhexanoate?
octadec-1-enyl 2-phosphanyloxyhexanoate has a molecular weight of 414.61 g/mol, XLogP of 8.28, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-enyl 2-phosphanyloxyhexanoate is sourced from PubChem (CID 54316399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).