1-octadec-9-enoxypropane-1,3-diol

C21H42O3 — CID 54288753

IUPAC1-octadec-9-enoxypropane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(O)CCO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChIKeyRWADSTDWGFSZOS-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.74
Rot. Bonds19

About 1-octadec-9-enoxypropane-1,3-diol

1-octadec-9-enoxypropane-1,3-diol (PubChem CID 54288753) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1-octadec-9-enoxypropane-1,3-diol.

Molecular Properties

Compound Name1-octadec-9-enoxypropane-1,3-diol
PubChem CID54288753
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name1-octadec-9-enoxypropane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCOC(O)CCO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChIKeyRWADSTDWGFSZOS-UHFFFAOYSA-N
XLogP5.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

PPG-10 Oleyl ether
CID 104242
3-[(Z)-octadec-9-enoxy]propan-1-ol
CID 6437034
3-[(E)-octadec-9-enoxy]propan-1-ol
CID 165362603
3,5-Hexadecadiene, 16,16-diethoxy-, (3Z,5Z)-
CID 13194926
10-Undecen-1-ol, 1-(10-undecen-1-yloxy)-
CID 106790
5-Hexadecene, 16,16-diethoxy-, (5Z)-
CID 6438017
3-Tetradecene, 14,14-diethoxy-, (3E)-
CID 6450367
(1s,8e)-1-{[(2s)-1-Hydroxy-3-{[(1s)-1-Hydroxypentadecyl]oxy}propan-2-Yl]oxy}heptadec-8-En-1-Ol
CID 137348090
(1s,8e)-1-{[(2s)-3-Hydroxy-2-{[(1s)-1-Hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-En-1-Ol
CID 137348092
(1s,8e,1'r,8'z)-1,1'-{[(2s)-3-Hydroxypropane-1,2-Diyl]bis(Oxy)}bisoctadec-8-En-1-Ol
CID 137348186
Octadec-9-ene-1,1-diol
CID 57050222
(Z,E)-11,13-Hexadecadienal diethyl acetal
CID 87491154

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoxypropane-1,3-diol?
The IUPAC name of 1-octadec-9-enoxypropane-1,3-diol (CID 54288753) is 1-octadec-9-enoxypropane-1,3-diol.
What is the SMILES notation for 1-octadec-9-enoxypropane-1,3-diol?
The canonical SMILES for 1-octadec-9-enoxypropane-1,3-diol is CCCCCCCCC=CCCCCCCCCOC(O)CCO.
What is the InChIKey of 1-octadec-9-enoxypropane-1,3-diol?
The InChIKey is RWADSTDWGFSZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23)18-19-22/h9-10,21-23H,2-8,11-20H2,1H3.
What are the key properties of 1-octadec-9-enoxypropane-1,3-diol?
1-octadec-9-enoxypropane-1,3-diol has a molecular weight of 342.56 g/mol, XLogP of 5.74, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoxypropane-1,3-diol is sourced from PubChem (CID 54288753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).