cesium 3-oxo-3-pentoxypropanoate

C8H13CsO4 — CID 87493423

IUPACcesium 3-oxo-3-pentoxypropanoate
SMILESCCCCCOC(=O)CC(=O)[O-].[Cs+]
InChIInChI=1S/C8H14O4.Cs/c1-2-3-4-5-12-8(11)6-7(9)10;/h2-6H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyKRFBZHOZFJRXTE-UHFFFAOYSA-M
MW306.09 g/mol
LogP-3.14
Rot. Bonds6

About cesium 3-oxo-3-pentoxypropanoate

cesium 3-oxo-3-pentoxypropanoate (PubChem CID 87493423) has the molecular formula C8H13CsO4 and a molecular weight of 306.09 g/mol. Its IUPAC name is cesium 3-oxo-3-pentoxypropanoate.

Molecular Properties

Compound Namecesium 3-oxo-3-pentoxypropanoate
PubChem CID87493423
Molecular FormulaC8H13CsO4
Molecular Weight306.09 g/mol
Exact Mass305.99
IUPAC Namecesium 3-oxo-3-pentoxypropanoate
SMILESCCCCCOC(=O)CC(=O)[O-].[Cs+]
InChIInChI=1S/C8H14O4.Cs/c1-2-3-4-5-12-8(11)6-7(9)10;/h2-6H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyKRFBZHOZFJRXTE-UHFFFAOYSA-M
XLogP-3.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 5-3.14
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

3-oxo-3-propoxypropanoate
CID 71358122
butane;3-oxo-3-propoxypropanoate
CID 22486022
dioctyl propanedioate;titanium
CID 174779164
lithium 3-oxo-3-propoxypropanoate
CID 87491607
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
disodium;butanedioate;dihexyl butanedioate
CID 175362616
9-octoxy-9-oxononanoate
CID 57352685
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
6-octoxy-6-oxohexanoate
CID 22672253

Frequently Asked Questions

What is the IUPAC name of cesium 3-oxo-3-pentoxypropanoate?
The IUPAC name of cesium 3-oxo-3-pentoxypropanoate (CID 87493423) is cesium 3-oxo-3-pentoxypropanoate.
What is the SMILES notation for cesium 3-oxo-3-pentoxypropanoate?
The canonical SMILES for cesium 3-oxo-3-pentoxypropanoate is CCCCCOC(=O)CC(=O)[O-].[Cs+].
What is the InChIKey of cesium 3-oxo-3-pentoxypropanoate?
The InChIKey is KRFBZHOZFJRXTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O4.Cs/c1-2-3-4-5-12-8(11)6-7(9)10;/h2-6H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of cesium 3-oxo-3-pentoxypropanoate?
cesium 3-oxo-3-pentoxypropanoate has a molecular weight of 306.09 g/mol, XLogP of -3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 3-oxo-3-pentoxypropanoate is sourced from PubChem (CID 87493423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).