sodium tert-butyl acetate

C6H12NaO2+ — CID 22391906

IUPACsodium tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C6H12O2.Na/c1-5(7)8-6(2,3)4;/h1-4H3;/q;+1
InChIKeyXDUPMWXKFZNWMY-UHFFFAOYSA-N
MW139.15 g/mol
LogP-1.65
Rot. Bonds

About sodium tert-butyl acetate

sodium tert-butyl acetate (PubChem CID 22391906) has the molecular formula C6H12NaO2+ and a molecular weight of 139.15 g/mol. Its IUPAC name is sodium tert-butyl acetate.

Molecular Properties

Compound Namesodium tert-butyl acetate
PubChem CID22391906
Molecular FormulaC6H12NaO2+
Molecular Weight139.15 g/mol
Exact Mass139.07
IUPAC Namesodium tert-butyl acetate
SMILESCC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C6H12O2.Na/c1-5(7)8-6(2,3)4;/h1-4H3;/q;+1
InChIKeyXDUPMWXKFZNWMY-UHFFFAOYSA-N
XLogP-1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl acetate
CID 159704758
tert-butyl acetate;iron
CID 174907269
azane;tert-butyl acetate;guanidine
CID 174950483
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
tert-butyl acetate;cyclopropanamine
CID 174763638
tert-butyl acetate;oxolane
CID 174954006
tert-butyl acetate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 157252983
bis(tert-butyl acetate);methanamine;methane;nitromethane
CID 160786443
benzoic acid;tert-butyl acetate
CID 143820890
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,1-diaminoethyl acetate
CID 87732493

Frequently Asked Questions

What is the IUPAC name of sodium tert-butyl acetate?
The IUPAC name of sodium tert-butyl acetate (CID 22391906) is sodium tert-butyl acetate.
What is the SMILES notation for sodium tert-butyl acetate?
The canonical SMILES for sodium tert-butyl acetate is CC(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium tert-butyl acetate?
The InChIKey is XDUPMWXKFZNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Na/c1-5(7)8-6(2,3)4;/h1-4H3;/q;+1.
What are the key properties of sodium tert-butyl acetate?
sodium tert-butyl acetate has a molecular weight of 139.15 g/mol, XLogP of -1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tert-butyl acetate is sourced from PubChem (CID 22391906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).