sodium 2-propan-2-yladamantan-2-olate

C13H21NaO — CID 169224760

IUPACsodium 2-propan-2-yladamantan-2-olate
SMILESCC(C)C1([O-])C2CC3CC(C2)CC1C3.[Na+]
InChIInChI=1S/C13H21O.Na/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;/h8-12H,3-7H2,1-2H3;/q-1;+1
InChIKeyQSLTWIJJFNTJDW-UHFFFAOYSA-N
MW216.30 g/mol
LogP-0.80
Rot. Bonds1

About sodium 2-propan-2-yladamantan-2-olate

sodium 2-propan-2-yladamantan-2-olate (PubChem CID 169224760) has the molecular formula C13H21NaO and a molecular weight of 216.30 g/mol. Its IUPAC name is sodium 2-propan-2-yladamantan-2-olate.

Molecular Properties

Compound Namesodium 2-propan-2-yladamantan-2-olate
PubChem CID169224760
Molecular FormulaC13H21NaO
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Namesodium 2-propan-2-yladamantan-2-olate
SMILESCC(C)C1([O-])C2CC3CC(C2)CC1C3.[Na+]
InChIInChI=1S/C13H21O.Na/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;/h8-12H,3-7H2,1-2H3;/q-1;+1
InChIKeyQSLTWIJJFNTJDW-UHFFFAOYSA-N
XLogP-0.80
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

magnesium;2-ethyladamantan-2-olate;chloride
CID 141311408
2,2-dimethyladamantane;ethane
CID 91483373
adamantane;ethane;methane;2-methylpropane
CID 158164566
2,4-di(propan-2-yl)adamantane-2,4-diol
CID 139814580
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
bis(2-methyl-2-adamantyl)diazene
CID 134985564
adamantane;ethane
CID 90892828
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
2'-methylspiro[adamantane-2,1'-cyclopropane]
CID 91748046
3-propan-2-ylbicyclo[3.1.1]heptane
CID 59796479
sodium adamantan-1-olate
CID 23673189

Frequently Asked Questions

What is the IUPAC name of sodium 2-propan-2-yladamantan-2-olate?
The IUPAC name of sodium 2-propan-2-yladamantan-2-olate (CID 169224760) is sodium 2-propan-2-yladamantan-2-olate.
What is the SMILES notation for sodium 2-propan-2-yladamantan-2-olate?
The canonical SMILES for sodium 2-propan-2-yladamantan-2-olate is CC(C)C1([O-])C2CC3CC(C2)CC1C3.[Na+].
What is the InChIKey of sodium 2-propan-2-yladamantan-2-olate?
The InChIKey is QSLTWIJJFNTJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O.Na/c1-8(2)13(14)11-4-9-3-10(6-11)7-12(13)5-9;/h8-12H,3-7H2,1-2H3;/q-1;+1.
What are the key properties of sodium 2-propan-2-yladamantan-2-olate?
sodium 2-propan-2-yladamantan-2-olate has a molecular weight of 216.30 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propan-2-yladamantan-2-olate is sourced from PubChem (CID 169224760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).