3,3-dimethylbutan-2-olate

C6H13O- — CID 59342742

IUPAC3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C
InChIInChI=1S/C6H13O/c1-5(7)6(2,3)4/h5H,1-4H3/q-1
InChIKeyQFRNYRAWCDSGIH-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.78
Rot. Bonds

About 3,3-dimethylbutan-2-olate

3,3-dimethylbutan-2-olate (PubChem CID 59342742) has the molecular formula C6H13O- and a molecular weight of 101.17 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-olate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-olate
PubChem CID59342742
Molecular FormulaC6H13O-
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Name3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C
InChIInChI=1S/C6H13O/c1-5(7)6(2,3)4/h5H,1-4H3/q-1
InChIKeyQFRNYRAWCDSGIH-UHFFFAOYSA-N
XLogP0.78
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Sodium 3,3-dimethylbutan-2-olate
CID 23662124
Lithium 3,3-dimethylbutan-2-olate
CID 134882594
Potassium 3,3-dimethylbutan-2-olate
CID 134896869
2,2-Dimethylpentan-3-yl hypofluorite
CID 141072726
CID 134865029
CID 134865029
3-Methoxy-2,2-dimethylbutane
CID 13316161
O-(3,3-dimethylbutan-2-yl)hydroxylamine
CID 22013651
3-Methylbutan-2-olate
CID 22496794
3,3-Dimethylbutan-2-yl hypochlorite
CID 53728625
2,2-Dimethylpentan-3-yl hypochlorite
CID 53979860
3,3-Dimethylbutan-2-yl sulfite
CID 57224979
CID 58450250
CID 58450250

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-olate?
The IUPAC name of 3,3-dimethylbutan-2-olate (CID 59342742) is 3,3-dimethylbutan-2-olate.
What is the SMILES notation for 3,3-dimethylbutan-2-olate?
The canonical SMILES for 3,3-dimethylbutan-2-olate is CC([O-])C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-olate?
The InChIKey is QFRNYRAWCDSGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O/c1-5(7)6(2,3)4/h5H,1-4H3/q-1.
What are the key properties of 3,3-dimethylbutan-2-olate?
3,3-dimethylbutan-2-olate has a molecular weight of 101.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-olate is sourced from PubChem (CID 59342742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).