cesium 1-octadecanoyloxy-1-oxopropan-2-olate

C21H39CsO4 — CID 23662803

IUPACcesium 1-octadecanoyloxy-1-oxopropan-2-olate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)[O-].[Cs+]
InChIInChI=1S/C21H39O4.Cs/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18H2,1-2H3;/q-1;+1
InChIKeyBTIAIHCGTRUOJR-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.07
Rot. Bonds17

About cesium 1-octadecanoyloxy-1-oxopropan-2-olate

cesium 1-octadecanoyloxy-1-oxopropan-2-olate (PubChem CID 23662803) has the molecular formula C21H39CsO4 and a molecular weight of 488.44 g/mol. Its IUPAC name is cesium 1-octadecanoyloxy-1-oxopropan-2-olate.

Molecular Properties

Compound Namecesium 1-octadecanoyloxy-1-oxopropan-2-olate
PubChem CID23662803
Molecular FormulaC21H39CsO4
Molecular Weight488.44 g/mol
Exact Mass488.19
IUPAC Namecesium 1-octadecanoyloxy-1-oxopropan-2-olate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)[O-].[Cs+]
InChIInChI=1S/C21H39O4.Cs/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18H2,1-2H3;/q-1;+1
InChIKeyBTIAIHCGTRUOJR-UHFFFAOYSA-N
XLogP2.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
CID 172741871
CID 172741871
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
CID 175702847
CID 175702847
CID 87243127
CID 87243127
CID 172853270
CID 172853270
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262

Frequently Asked Questions

What is the IUPAC name of cesium 1-octadecanoyloxy-1-oxopropan-2-olate?
The IUPAC name of cesium 1-octadecanoyloxy-1-oxopropan-2-olate (CID 23662803) is cesium 1-octadecanoyloxy-1-oxopropan-2-olate.
What is the SMILES notation for cesium 1-octadecanoyloxy-1-oxopropan-2-olate?
The canonical SMILES for cesium 1-octadecanoyloxy-1-oxopropan-2-olate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(C)[O-].[Cs+].
What is the InChIKey of cesium 1-octadecanoyloxy-1-oxopropan-2-olate?
The InChIKey is BTIAIHCGTRUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O4.Cs/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22;/h19H,3-18H2,1-2H3;/q-1;+1.
What are the key properties of cesium 1-octadecanoyloxy-1-oxopropan-2-olate?
cesium 1-octadecanoyloxy-1-oxopropan-2-olate has a molecular weight of 488.44 g/mol, XLogP of 2.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 1-octadecanoyloxy-1-oxopropan-2-olate is sourced from PubChem (CID 23662803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).