3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol

C21H43O3P — CID 173349308

IUPAC3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(P)C(O)CO
InChIInChI=1S/C21H43O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h9-10,20-23H,2-8,11-19,25H2,1H3
InChIKeyHAIWPIRKWYYURY-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.59
Rot. Bonds19

About 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol

3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol (PubChem CID 173349308) has the molecular formula C21H43O3P and a molecular weight of 374.55 g/mol. Its IUPAC name is 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol.

Molecular Properties

Compound Name3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
PubChem CID173349308
Molecular FormulaC21H43O3P
Molecular Weight374.55 g/mol
Exact Mass374.29
IUPAC Name3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(P)C(O)CO
InChIInChI=1S/C21H43O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h9-10,20-23H,2-8,11-19,25H2,1H3
InChIKeyHAIWPIRKWYYURY-UHFFFAOYSA-N
XLogP5.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.59
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

1-octadec-9-enoxyethane-1,2-diol
CID 173099928
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
(3-hydroxy-1-octadec-9-enoxy-1-phosphanylpropan-2-yl) hexadecanoate
CID 173035559
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
1-hexadecoxypropane-1,2,3-triol
CID 22599446
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-(1,2-dihydroxytetradec-4-en-3-yloxy)tetradec-4-ene-1,2-diol
CID 87991332
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
2-(hydroxymethyl)-2-(1-octadec-9-enoxyethyl)propane-1,3-diol
CID 173408731

Frequently Asked Questions

What is the IUPAC name of 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol?
The IUPAC name of 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol (CID 173349308) is 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol.
What is the SMILES notation for 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol?
The canonical SMILES for 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol is CCCCCCCCC=CCCCCCCCCOC(P)C(O)CO.
What is the InChIKey of 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol?
The InChIKey is HAIWPIRKWYYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21(25)20(23)19-22/h9-10,20-23H,2-8,11-19,25H2,1H3.
What are the key properties of 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol?
3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol has a molecular weight of 374.55 g/mol, XLogP of 5.59, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-enoxy-3-phosphanylpropane-1,2-diol is sourced from PubChem (CID 173349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).