octadec-1-enyl 3-phosphanyloxypropanoate

C21H41O3P — CID 54543153

IUPACoctadec-1-enyl 3-phosphanyloxypropanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCOP
InChIInChI=1S/C21H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24-25/h17,19H,2-16,18,20,25H2,1H3
InChIKeyZEQVUVBLTVVMPS-UHFFFAOYSA-N
MW372.53 g/mol
LogP7.11
Rot. Bonds19

About octadec-1-enyl 3-phosphanyloxypropanoate

octadec-1-enyl 3-phosphanyloxypropanoate (PubChem CID 54543153) has the molecular formula C21H41O3P and a molecular weight of 372.53 g/mol. Its IUPAC name is octadec-1-enyl 3-phosphanyloxypropanoate.

Molecular Properties

Compound Nameoctadec-1-enyl 3-phosphanyloxypropanoate
PubChem CID54543153
Molecular FormulaC21H41O3P
Molecular Weight372.53 g/mol
Exact Mass372.28
IUPAC Nameoctadec-1-enyl 3-phosphanyloxypropanoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)CCOP
InChIInChI=1S/C21H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24-25/h17,19H,2-16,18,20,25H2,1H3
InChIKeyZEQVUVBLTVVMPS-UHFFFAOYSA-N
XLogP7.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 57.11
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

undec-1-enyl pentanoate
CID 150139235
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
4-O-dodec-1-enyl 1-O-propyl butanedioate
CID 174051277
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
dec-1-enyl propanoate
CID 54106013
hex-1-enyl hexanoate
CID 54423513
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028

Frequently Asked Questions

What is the IUPAC name of octadec-1-enyl 3-phosphanyloxypropanoate?
The IUPAC name of octadec-1-enyl 3-phosphanyloxypropanoate (CID 54543153) is octadec-1-enyl 3-phosphanyloxypropanoate.
What is the SMILES notation for octadec-1-enyl 3-phosphanyloxypropanoate?
The canonical SMILES for octadec-1-enyl 3-phosphanyloxypropanoate is CCCCCCCCCCCCCCCCC=COC(=O)CCOP.
What is the InChIKey of octadec-1-enyl 3-phosphanyloxypropanoate?
The InChIKey is ZEQVUVBLTVVMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24-25/h17,19H,2-16,18,20,25H2,1H3.
What are the key properties of octadec-1-enyl 3-phosphanyloxypropanoate?
octadec-1-enyl 3-phosphanyloxypropanoate has a molecular weight of 372.53 g/mol, XLogP of 7.11, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-enyl 3-phosphanyloxypropanoate is sourced from PubChem (CID 54543153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).