lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate

C21H39LiO3 — CID 23672264

IUPAClithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)[O-].[Li+]
InChIInChI=1S/C21H39O3.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22;/h10-11,20H,3-9,12-19H2,1-2H3;/q-1;+1/b11-10-;
InChIKeyURUSMOPZQOIWSV-GMFCBQQYSA-N
MW346.48 g/mol
LogP2.32
Rot. Bonds17

About lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate

lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate (PubChem CID 23672264) has the molecular formula C21H39LiO3 and a molecular weight of 346.48 g/mol. Its IUPAC name is lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate.

Molecular Properties

Compound Namelithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
PubChem CID23672264
Molecular FormulaC21H39LiO3
Molecular Weight346.48 g/mol
Exact Mass346.31
IUPAC Namelithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)[O-].[Li+]
InChIInChI=1S/C21H39O3.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22;/h10-11,20H,3-9,12-19H2,1-2H3;/q-1;+1/b11-10-;
InChIKeyURUSMOPZQOIWSV-GMFCBQQYSA-N
XLogP2.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
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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Related Compounds

bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
bis(octadec-9-enyl) 2,3-diethoxybutanedioate
CID 123401106
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836

Frequently Asked Questions

What is the IUPAC name of lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate?
The IUPAC name of lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate (CID 23672264) is lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate.
What is the SMILES notation for lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate?
The canonical SMILES for lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(C)[O-].[Li+].
What is the InChIKey of lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate?
The InChIKey is URUSMOPZQOIWSV-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H39O3.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22;/h10-11,20H,3-9,12-19H2,1-2H3;/q-1;+1/b11-10-;.
What are the key properties of lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate?
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate has a molecular weight of 346.48 g/mol, XLogP of 2.32, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate is sourced from PubChem (CID 23672264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).