cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate

C16H21CsO4 — CID 166436919

IUPACcesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
SMILESC=C(C)CC1(OC(=O)C(=O)[O-])C2CC3CC(C2)CC1C3.[Cs+]
InChIInChI=1S/C16H22O4.Cs/c1-9(2)8-16(20-15(19)14(17)18)12-4-10-3-11(6-12)7-13(16)5-10;/h10-13H,1,3-8H2,2H3,(H,17,18);/q;+1/p-1
InChIKeyVBPBTUDBZKGEFL-UHFFFAOYSA-M
MW410.25 g/mol
LogP-1.56
Rot. Bonds3

About cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate

cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate (PubChem CID 166436919) has the molecular formula C16H21CsO4 and a molecular weight of 410.25 g/mol. Its IUPAC name is cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate.

Molecular Properties

Compound Namecesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
PubChem CID166436919
Molecular FormulaC16H21CsO4
Molecular Weight410.25 g/mol
Exact Mass410.05
IUPAC Namecesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
SMILESC=C(C)CC1(OC(=O)C(=O)[O-])C2CC3CC(C2)CC1C3.[Cs+]
InChIInChI=1S/C16H22O4.Cs/c1-9(2)8-16(20-15(19)14(17)18)12-4-10-3-11(6-12)7-13(16)5-10;/h10-13H,1,3-8H2,2H3,(H,17,18);/q;+1/p-1
InChIKeyVBPBTUDBZKGEFL-UHFFFAOYSA-M
XLogP-1.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
CID 59999980
cesium 2-[4-(2-methylprop-2-enyl)oxan-4-yl]oxy-2-oxoacetate
CID 166445390
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
2-acetyloxyadamantane-2-carboxylate
CID 6942457
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
CID 58527968
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
CID 91052466
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452

Frequently Asked Questions

What is the IUPAC name of cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate?
The IUPAC name of cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate (CID 166436919) is cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate.
What is the SMILES notation for cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate?
The canonical SMILES for cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate is C=C(C)CC1(OC(=O)C(=O)[O-])C2CC3CC(C2)CC1C3.[Cs+].
What is the InChIKey of cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate?
The InChIKey is VBPBTUDBZKGEFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22O4.Cs/c1-9(2)8-16(20-15(19)14(17)18)12-4-10-3-11(6-12)7-13(16)5-10;/h10-13H,1,3-8H2,2H3,(H,17,18);/q;+1/p-1.
What are the key properties of cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate?
cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate has a molecular weight of 410.25 g/mol, XLogP of -1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate is sourced from PubChem (CID 166436919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).