(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate

C21H41O4- — CID 5288835

IUPAC(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate
SMILESCCCCCCCC/C=C\CCCCCCCCOC([O-])[C@H](O)CO
InChIInChI=1S/C21H41O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20-23H,2-8,11-19H2,1H3/q-1/b10-9-/t20-,21?/m1/s1
InChIKeyPYFJVYKXOSXEGA-HLRGCEFASA-N
MW357.56 g/mol
LogP4.08
Rot. Bonds19

About (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate

(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate (PubChem CID 5288835) has the molecular formula C21H41O4- and a molecular weight of 357.56 g/mol. Its IUPAC name is (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate.

Molecular Properties

Compound Name(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate
PubChem CID5288835
Molecular FormulaC21H41O4-
Molecular Weight357.56 g/mol
Exact Mass357.30
IUPAC Name(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate
SMILESCCCCCCCC/C=C\CCCCCCCCOC([O-])[C@H](O)CO
InChIInChI=1S/C21H41O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20-23H,2-8,11-19H2,1H3/q-1/b10-9-/t20-,21?/m1/s1
InChIKeyPYFJVYKXOSXEGA-HLRGCEFASA-N
XLogP4.08
TPSA72.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate with MolForge

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Related Compounds

Selachyl alcohol
CID 5282282
Diglycerol, monoether with 9-octadecen-1-ol
CID 6437995
2-O-(9-Octadecenyl)glycerol
CID 10783536
1-O-(9Z-octadecenyl)-sn-glycerol
CID 53242580
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-(undec-10-enyloxy)-tetrahydro-2H-pyran-2,3,5-triol
CID 9996876
2-[((Z)-Docos-13-enyl)oxy]-propane-1,3-diol
CID 44360582
2-[((Z)-Octadeca-9,12-dienyl)oxy]-propane-1,3-diol
CID 44360595
2-[1,3-bis[2-[(Z)-11-hydroxyheptadec-8-enoxy]carbonyloxyethoxy]propan-2-yloxy]ethyl [(Z)-11-hydroxyheptadec-8-enyl] carbonate
CID 154733643
3-[(E)-octadec-9-enoxy]propane-1,2-diol
CID 5351510
1,2-Propanediol, 3-(3-hydroxy-2-(9-octadecen-1-yloxy)propoxy)-
CID 116980
(Z)-3-(2-Hydroxy-3-(9-octadecenyloxy)propoxy)propane-1,2-diol
CID 6437773
(2R)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol
CID 445189

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate?
The IUPAC name of (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate (CID 5288835) is (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate.
What is the SMILES notation for (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate?
The canonical SMILES for (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate is CCCCCCCC/C=C\CCCCCCCCOC([O-])[C@H](O)CO.
What is the InChIKey of (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate?
The InChIKey is PYFJVYKXOSXEGA-HLRGCEFASA-N. The full InChI is InChI=1S/C21H41O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20-23H,2-8,11-19H2,1H3/q-1/b10-9-/t20-,21?/m1/s1.
What are the key properties of (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate?
(2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate has a molecular weight of 357.56 g/mol, XLogP of 4.08, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dihydroxy-1-[(Z)-octadec-9-enoxy]propan-1-olate is sourced from PubChem (CID 5288835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).