3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol

C21H40O3 — CID 126713587

IUPAC3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
SMILESCCCC/C=C\C/C=C\CCCCCCCCCOCC(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/h5-6,8-9,21-23H,2-4,7,10-20H2,1H3/b6-5-,9-8-
InChIKeyYPGCXXXVVBLJKS-AFJQJTPPSA-N
MW340.55 g/mol
LogP5.17
Rot. Bonds18

About 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol

3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol (PubChem CID 126713587) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
PubChem CID126713587
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol
SMILESCCCC/C=C\C/C=C\CCCCCCCCCOCC(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/h5-6,8-9,21-23H,2-4,7,10-20H2,1H3/b6-5-,9-8-
InChIKeyYPGCXXXVVBLJKS-AFJQJTPPSA-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'}

Analyze 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol with MolForge

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Related Compounds

3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411
2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate
CID 165219064
2,3-dihydroxypropyl [2-hydroxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] hydrogen phosphate
CID 165215305
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134
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
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564

Frequently Asked Questions

What is the IUPAC name of 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol?
The IUPAC name of 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol (CID 126713587) is 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol.
What is the SMILES notation for 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol?
The canonical SMILES for 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol is CCCC/C=C\C/C=C\CCCCCCCCCOCC(O)CO.
What is the InChIKey of 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol?
The InChIKey is YPGCXXXVVBLJKS-AFJQJTPPSA-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/h5-6,8-9,21-23H,2-4,7,10-20H2,1H3/b6-5-,9-8-.
What are the key properties of 3-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol?
3-[(10Z,13Z)-octadeca-10,13-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-[(10Z,13Z)-octadeca-10,13-dienoxy]propane-1,2-diol is sourced from PubChem (CID 126713587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).