3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol

C21H40O3 — CID 20838707

IUPAC3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h6-7,9-10,21-23H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyLJWCDOKHVAQUBC-HZJYTTRNSA-N
MW340.55 g/mol
LogP5.17
Rot. Bonds18

About 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol

3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol (PubChem CID 20838707) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol
PubChem CID20838707
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h6-7,9-10,21-23H,2-5,8,11-20H2,1H3/b7-6-,10-9-
InChIKeyLJWCDOKHVAQUBC-HZJYTTRNSA-N
XLogP5.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol?
The IUPAC name of 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol (CID 20838707) is 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol?
The canonical SMILES for 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol is CCCCC/C=C\C/C=C\CCCCCCCCOCC(O)CO.
What is the InChIKey of 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol?
The InChIKey is LJWCDOKHVAQUBC-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h6-7,9-10,21-23H,2-5,8,11-20H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol?
3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol has a molecular weight of 340.55 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9Z,12Z)-octadeca-9,12-dienoxy]propane-1,2-diol is sourced from PubChem (CID 20838707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).